NPASS drugs

Drug Information

Drug ID:	NPD8431
Drug Name:	pralmorelin
Molecular Formula:	C45H55N9O6
Canonical SMILES:	NCCCC[C@@H](C(=N)O)N=C([C@H](N=C([C@H](Cc1c[nH]c2c1cccc2)N=C([C@@H](N=C([C@H](N=C([C@H](N)C)O)Cc1ccc2c(c1)cccc2)O)C)O)O)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C45H55N9O6/c1-27(47)41(56)52-38(24-30-19-20-31-14-6-7-15-32(31)22-30)43(58)50-28(2)42(57)53-39(25-33-26-49-35-17-9-8-16-34(33)35)45(60)54-37(23-29-12-4-3-5-13-29)44(59)51-36(40(48)55)18-10-11-21-46/h3-9,12-17,19-20,22,26-28,36-39,49H,10-11,18,21,23-25,46-47H2,1-2H3,(H2,48,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)(H,54,60)/t27-,28+,36+,37-,38-,39+/m1/s1
Standard InCHIKey:	HRNLPPBUBKMZMT-RDRUQFPZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8431

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	334
0.1-0.2	1840
0.2-0.3	10989
0.3-0.4	12526
0.4-0.5	2390
0.5-0.6	1267
0.6-0.7	1031
0.7-0.8	422
0.8-0.85	70
0.85-0.9	21
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8994	NPC314603
High Similarity	0.8982	NPC160105
High Similarity	0.8929	NPC63751
High Similarity	0.8837	NPC59269
High Similarity	0.8757	NPC49954
High Similarity	0.8757	NPC474561
High Similarity	0.875	NPC194640
High Similarity	0.869	NPC282231
High Similarity	0.8631	NPC279918
High Similarity	0.8614	NPC80597
High Similarity	0.8614	NPC75540
High Similarity	0.8614	NPC211572
High Similarity	0.8614	NPC212376
High Similarity	0.8614	NPC70922
High Similarity	0.8554	NPC25008
High Similarity	0.8554	NPC469760
High Similarity	0.8554	NPC469765
High Similarity	0.8554	NPC73952
High Similarity	0.8554	NPC469763
High Similarity	0.8554	NPC469786
High Similarity	0.8554	NPC259644
Intermediate Similarity	0.8488	NPC201700
Intermediate Similarity	0.8466	NPC323927
Intermediate Similarity	0.843	NPC54988
Intermediate Similarity	0.8418	NPC300688
Intermediate Similarity	0.8402	NPC469762
Intermediate Similarity	0.8352	NPC95783
Intermediate Similarity	0.8351	NPC193761
Intermediate Similarity	0.8343	NPC469785
Intermediate Similarity	0.8333	NPC15102
Intermediate Similarity	0.8314	NPC311276
Intermediate Similarity	0.8305	NPC248454
Intermediate Similarity	0.8305	NPC151939
Intermediate Similarity	0.8297	NPC321708
Intermediate Similarity	0.828	NPC229332
Intermediate Similarity	0.8229	NPC194411
Intermediate Similarity	0.8229	NPC280548
Intermediate Similarity	0.8202	NPC68354
Intermediate Similarity	0.8197	NPC213629
Intermediate Similarity	0.8193	NPC314372
Intermediate Similarity	0.8187	NPC94752
Intermediate Similarity	0.8187	NPC474707
Intermediate Similarity	0.8167	NPC233936
Intermediate Similarity	0.8158	NPC476874
Intermediate Similarity	0.8156	NPC213468
Intermediate Similarity	0.815	NPC16667
Intermediate Similarity	0.8146	NPC267885
Intermediate Similarity	0.8142	NPC317030
Intermediate Similarity	0.814	NPC41257
Intermediate Similarity	0.8129	NPC285469
Intermediate Similarity	0.8122	NPC163055
Intermediate Similarity	0.8107	NPC24678
Intermediate Similarity	0.8107	NPC105818
Intermediate Similarity	0.8103	NPC40779
Intermediate Similarity	0.8098	NPC173028
Intermediate Similarity	0.8098	NPC65215
Intermediate Similarity	0.8092	NPC215584
Intermediate Similarity	0.8092	NPC44773
Intermediate Similarity	0.809	NPC110500
Intermediate Similarity	0.809	NPC275305
Intermediate Similarity	0.809	NPC37423
Intermediate Similarity	0.809	NPC203468
Intermediate Similarity	0.809	NPC149155
Intermediate Similarity	0.8087	NPC235684
Intermediate Similarity	0.8081	NPC477715
Intermediate Similarity	0.8077	NPC165495
Intermediate Similarity	0.8072	NPC190296
Intermediate Similarity	0.807	NPC207726
Intermediate Similarity	0.8061	NPC110602
Intermediate Similarity	0.8061	NPC75726
Intermediate Similarity	0.8061	NPC75634
Intermediate Similarity	0.8061	NPC31385
Intermediate Similarity	0.8056	NPC176199
Intermediate Similarity	0.8056	NPC215795
Intermediate Similarity	0.8056	NPC126709
Intermediate Similarity	0.8056	NPC248041
Intermediate Similarity	0.8056	NPC283219
Intermediate Similarity	0.8043	NPC204565
Intermediate Similarity	0.8042	NPC473640
Intermediate Similarity	0.8042	NPC171317
Intermediate Similarity	0.8041	NPC314957
Intermediate Similarity	0.804	NPC477714
Intermediate Similarity	0.8035	NPC135141
Intermediate Similarity	0.8035	NPC56765
Intermediate Similarity	0.8035	NPC230869
Intermediate Similarity	0.8035	NPC67056
Intermediate Similarity	0.8035	NPC318065
Intermediate Similarity	0.8035	NPC206819
Intermediate Similarity	0.8035	NPC92796
Intermediate Similarity	0.8012	NPC469766
Intermediate Similarity	0.8	NPC100321
Intermediate Similarity	0.7977	NPC286427
Intermediate Similarity	0.7966	NPC78020
Intermediate Similarity	0.7952	NPC469768
Intermediate Similarity	0.7952	NPC469779
Intermediate Similarity	0.7952	NPC469784
Intermediate Similarity	0.7952	NPC469780
Intermediate Similarity	0.7952	NPC469761
Intermediate Similarity	0.7952	NPC469783
Intermediate Similarity	0.7952	NPC469767
Intermediate Similarity	0.7947	NPC265576
Intermediate Similarity	0.7937	NPC11445
Intermediate Similarity	0.7926	NPC474177
Intermediate Similarity	0.7917	NPC475506
Intermediate Similarity	0.7901	NPC14113
Intermediate Similarity	0.7901	NPC84827
Intermediate Similarity	0.7901	NPC145885
Intermediate Similarity	0.7897	NPC54420
Intermediate Similarity	0.7895	NPC53947
Intermediate Similarity	0.7895	NPC227582
Intermediate Similarity	0.7889	NPC478157
Intermediate Similarity	0.7886	NPC131718
Intermediate Similarity	0.7884	NPC195239
Intermediate Similarity	0.7884	NPC157828
Intermediate Similarity	0.7884	NPC133366
Intermediate Similarity	0.7876	NPC155143
Intermediate Similarity	0.7872	NPC477167
Intermediate Similarity	0.7872	NPC473342
Intermediate Similarity	0.787	NPC159856
Intermediate Similarity	0.7865	NPC252338
Intermediate Similarity	0.7853	NPC470508
Intermediate Similarity	0.7833	NPC313791
Intermediate Similarity	0.7826	NPC19679
Intermediate Similarity	0.7824	NPC288838
Intermediate Similarity	0.7817	NPC478158
Intermediate Similarity	0.7817	NPC162860
Intermediate Similarity	0.7812	NPC293917
Intermediate Similarity	0.7797	NPC90723
Intermediate Similarity	0.7797	NPC472587
Intermediate Similarity	0.7784	NPC73767
Intermediate Similarity	0.7778	NPC471957
Intermediate Similarity	0.7778	NPC99666
Intermediate Similarity	0.7772	NPC303820
Intermediate Similarity	0.7772	NPC23420
Intermediate Similarity	0.7772	NPC205254
Intermediate Similarity	0.7772	NPC106771
Intermediate Similarity	0.7771	NPC84911
Intermediate Similarity	0.7771	NPC216643
Intermediate Similarity	0.7755	NPC475288
Intermediate Similarity	0.7742	NPC280290
Intermediate Similarity	0.7735	NPC472123
Intermediate Similarity	0.7732	NPC94211
Intermediate Similarity	0.7732	NPC475935
Intermediate Similarity	0.7732	NPC52909
Intermediate Similarity	0.7716	NPC166492
Intermediate Similarity	0.7716	NPC473362
Intermediate Similarity	0.7711	NPC29886
Intermediate Similarity	0.7711	NPC96102
Intermediate Similarity	0.7711	NPC261195
Intermediate Similarity	0.7701	NPC325903
Intermediate Similarity	0.7697	NPC102423
Intermediate Similarity	0.7692	NPC469938
Intermediate Similarity	0.7692	NPC329688
Intermediate Similarity	0.7692	NPC472586
Intermediate Similarity	0.7692	NPC189812
Intermediate Similarity	0.7688	NPC472294
Intermediate Similarity	0.7688	NPC228835
Intermediate Similarity	0.7685	NPC281049
Intermediate Similarity	0.7684	NPC47190
Intermediate Similarity	0.768	NPC470498
Intermediate Similarity	0.7679	NPC312092
Intermediate Similarity	0.7679	NPC110126
Intermediate Similarity	0.767	NPC129721
Intermediate Similarity	0.7668	NPC470499
Intermediate Similarity	0.7665	NPC105127
Intermediate Similarity	0.7663	NPC55772
Intermediate Similarity	0.766	NPC17059
Intermediate Similarity	0.7657	NPC38736
Intermediate Similarity	0.7656	NPC326363
Intermediate Similarity	0.7647	NPC163421
Intermediate Similarity	0.7647	NPC314002
Intermediate Similarity	0.7647	NPC188387
Intermediate Similarity	0.7638	NPC223791
Intermediate Similarity	0.7638	NPC271862
Intermediate Similarity	0.7638	NPC107077
Intermediate Similarity	0.7637	NPC34508
Intermediate Similarity	0.763	NPC187951
Intermediate Similarity	0.763	NPC37548
Intermediate Similarity	0.7629	NPC74413
Intermediate Similarity	0.7614	NPC473376
Intermediate Similarity	0.7612	NPC6865
Intermediate Similarity	0.7612	NPC153980
Intermediate Similarity	0.7609	NPC111275
Intermediate Similarity	0.7606	NPC171171
Intermediate Similarity	0.7602	NPC476073
Intermediate Similarity	0.7594	NPC204717
Intermediate Similarity	0.7592	NPC477166
Intermediate Similarity	0.7592	NPC304187
Intermediate Similarity	0.759	NPC470497
Intermediate Similarity	0.7588	NPC258062
Intermediate Similarity	0.7588	NPC127677
Intermediate Similarity	0.7581	NPC71037
Intermediate Similarity	0.7574	NPC475602
Intermediate Similarity	0.7569	NPC154293
Intermediate Similarity	0.7569	NPC317430
Intermediate Similarity	0.7568	NPC472443
Intermediate Similarity	0.7568	NPC270009
Intermediate Similarity	0.7568	NPC11126
Intermediate Similarity	0.7563	NPC98715
Intermediate Similarity	0.7562	NPC320968

Drug Structure

NPD8431 OpenBabel08211713022D 72 76 0 0 1 0 0 0 0 0999 V2000 6.6908 -5.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6908 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 -6.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 -7.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 -5.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9647 0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1099 0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 2.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 2.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -6.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -7.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 -6.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 -5.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9647 -0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2551 0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -5.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2551 -2.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1099 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -8.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4003 -1.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 -5.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5456 -2.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 -1.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 -0.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5456 -5.7606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8360 -2.7996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4169 -5.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4003 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1099 -1.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2551 -0.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 0.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -5.2671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5621 -4.2801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5456 -3.7866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2717 -2.3061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0022 -5.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4003 -5.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 -2.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6908 -4.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -3.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 -2.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -8.7216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5456 -6.7476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -6.7476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8360 -3.7866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -4.2801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4003 -4.2801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 -2.7996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 -3.7866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 -5.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2551 -5.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 -1.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6908 -5.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -2.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 -2.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -9.7087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 -8.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6908 -7.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4003 -7.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 -7.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9816 -0.1032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 -5.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1099 -5.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 -0.8255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8360 -5.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -2.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 -1.3191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 12 29 2 0 0 0 0 13 29 1 0 0 0 0 14 31 2 0 0 0 0 15 32 2 0 0 0 0 16 34 2 0 0 0 0 17 35 2 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 46 1 0 0 0 0 22 30 2 0 0 0 0 22 32 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 33 1 0 0 0 0 26 33 2 0 0 0 0 26 49 1 0 0 0 0 27 1 1 6 0 0 0 27 41 1 0 0 0 0 27 47 1 0 0 0 0 28 2 1 6 0 0 0 28 42 1 0 0 0 0 28 50 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 49 1 0 0 0 0 36 18 1 1 0 0 0 36 40 1 0 0 0 0 36 51 1 0 0 0 0 37 23 1 6 0 0 0 37 44 1 0 0 0 0 37 54 1 0 0 0 0 38 24 1 1 0 0 0 38 43 1 0 0 0 0 38 52 1 0 0 0 0 39 25 1 6 0 0 0 39 45 1 0 0 0 0 39 53 1 0 0 0 0 40 48 2 0 0 0 0 40 55 1 0 0 0 0 41 52 2 3 0 0 0 41 56 1 0 0 0 0 42 53 2 3 0 0 0 42 57 1 0 0 0 0 43 50 2 3 0 0 0 43 58 1 0 0 0 0 44 51 2 3 0 0 0 44 59 1 0 0 0 0 45 54 2 3 0 0 0 45 60 1 0 0 0 0 46 61 1 0 0 0 0 46 62 1 0 0 0 0 47 63 1 0 0 0 0 47 64 1 0 0 0 0 48 65 1 0 0 0 0 49 66 1 0 0 0 0 55 67 1 0 0 0 0 56 68 1 0 0 0 0 57 69 1 0 0 0 0 58 70 1 0 0 0 0 59 71 1 0 0 0 0 60 72 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000689
DrugBank
ChEMBL
IUPHAR/BPS	1092
PharmaGKB
KEGG Drug
PubChem CID	6918245
ChEBI
CAS Number

Drug Properties

Molecular Weight	817.43
ALogP	-3.915
MLogP	4.76
XLogP	9.283
HDA	15
HBD	10
Rotatable Bonds	31
TPSA	274.86
RO5 Violation	4