NPASS drugs

Drug Information

Drug ID:	NPD7621
Drug Name:
Molecular Formula:	C31H42N6O7
Canonical SMILES:	CC(C[C@@H]1N=C(O)[C@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](N=C([C@H](N=C1O)Cc1c[nH]c2c1cccc2)O)CC(=O)O)C(C)C)C
Standard InCHI:	InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1
Standard InCHIKey:	VYCMAAOURFJIHD-PJNXIOHISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7621

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	246
0.1-0.2	1736
0.2-0.3	11997
0.3-0.4	11925
0.4-0.5	1816
0.5-0.6	1582
0.6-0.7	1054
0.7-0.8	447
0.8-0.85	61
0.85-0.9	19
0.9-0.95	6
0.95-1	1

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	1.0	NPC293917
High Similarity	0.9489	NPC213629
High Similarity	0.9091	NPC473376
High Similarity	0.9076	NPC171317
High Similarity	0.9076	NPC473640
High Similarity	0.9032	NPC475506
High Similarity	0.9027	NPC100321
High Similarity	0.8984	NPC155143
High Similarity	0.886	NPC75634
High Similarity	0.884	NPC94752
High Similarity	0.8802	NPC478158
High Similarity	0.8718	NPC54744
High Similarity	0.8705	NPC223791
High Similarity	0.8705	NPC107077
High Similarity	0.8689	NPC17059
High Similarity	0.8615	NPC320968
High Similarity	0.8601	NPC54420
High Similarity	0.858	NPC160105
High Similarity	0.8579	NPC478157
High Similarity	0.8541	NPC321708
High Similarity	0.8525	NPC228835
High Similarity	0.8513	NPC162860
High Similarity	0.8508	NPC126709
High Similarity	0.8508	NPC248041
High Similarity	0.8508	NPC283219
High Similarity	0.85	NPC267885
Intermediate Similarity	0.8492	NPC314603
Intermediate Similarity	0.8477	NPC110602
Intermediate Similarity	0.8477	NPC31385
Intermediate Similarity	0.8477	NPC75726
Intermediate Similarity	0.8453	NPC14113
Intermediate Similarity	0.8453	NPC145885
Intermediate Similarity	0.8453	NPC84827
Intermediate Similarity	0.8444	NPC203468
Intermediate Similarity	0.8444	NPC149155
Intermediate Similarity	0.8444	NPC110500
Intermediate Similarity	0.8432	NPC235684
Intermediate Similarity	0.8424	NPC64216
Intermediate Similarity	0.8424	NPC165495
Intermediate Similarity	0.8358	NPC477714
Intermediate Similarity	0.8358	NPC281049
Intermediate Similarity	0.8343	NPC469938
Intermediate Similarity	0.8306	NPC11126
Intermediate Similarity	0.8299	NPC193761
Intermediate Similarity	0.8268	NPC474561
Intermediate Similarity	0.8268	NPC49954
Intermediate Similarity	0.8261	NPC91179
Intermediate Similarity	0.8254	NPC117244
Intermediate Similarity	0.8254	NPC473763
Intermediate Similarity	0.8222	NPC78020
Intermediate Similarity	0.8218	NPC477715
Intermediate Similarity	0.8205	NPC476874
Intermediate Similarity	0.8196	NPC470497
Intermediate Similarity	0.8164	NPC319232
Intermediate Similarity	0.8164	NPC24370
Intermediate Similarity	0.8158	NPC243716
Intermediate Similarity	0.8152	NPC59269
Intermediate Similarity	0.8108	NPC213468
Intermediate Similarity	0.8101	NPC282231
Intermediate Similarity	0.8093	NPC470499
Intermediate Similarity	0.8085	NPC15102
Intermediate Similarity	0.8069	NPC229348
Intermediate Similarity	0.8068	NPC259644
Intermediate Similarity	0.8068	NPC469760
Intermediate Similarity	0.8068	NPC469786
Intermediate Similarity	0.8068	NPC73952
Intermediate Similarity	0.8068	NPC25008
Intermediate Similarity	0.8068	NPC469763
Intermediate Similarity	0.8068	NPC469765
Intermediate Similarity	0.8057	NPC89987
Intermediate Similarity	0.8054	NPC111275
Intermediate Similarity	0.8048	NPC326363
Intermediate Similarity	0.8048	NPC69843
Intermediate Similarity	0.8045	NPC279918
Intermediate Similarity	0.8041	NPC262898
Intermediate Similarity	0.8038	NPC476491
Intermediate Similarity	0.8028	NPC478028
Intermediate Similarity	0.8023	NPC80597
Intermediate Similarity	0.8023	NPC212376
Intermediate Similarity	0.8023	NPC70922
Intermediate Similarity	0.8023	NPC75540
Intermediate Similarity	0.8023	NPC211572
Intermediate Similarity	0.8022	NPC63751
Intermediate Similarity	0.8021	NPC233936
Intermediate Similarity	0.8019	NPC155444
Intermediate Similarity	0.8011	NPC55772
Intermediate Similarity	0.8011	NPC219336
Intermediate Similarity	0.799	NPC179701
Intermediate Similarity	0.7957	NPC64436
Intermediate Similarity	0.7957	NPC217372
Intermediate Similarity	0.7957	NPC183662
Intermediate Similarity	0.7957	NPC15573
Intermediate Similarity	0.7956	NPC194640
Intermediate Similarity	0.7953	NPC478029
Intermediate Similarity	0.7947	NPC62749
Intermediate Similarity	0.7934	NPC323752
Intermediate Similarity	0.7933	NPC469762
Intermediate Similarity	0.7931	NPC6865
Intermediate Similarity	0.7931	NPC153980
Intermediate Similarity	0.7926	NPC71037
Intermediate Similarity	0.7897	NPC325976
Intermediate Similarity	0.7895	NPC280290
Intermediate Similarity	0.7883	NPC153400
Intermediate Similarity	0.7882	NPC72956
Intermediate Similarity	0.7877	NPC469785
Intermediate Similarity	0.7869	NPC54988
Intermediate Similarity	0.7861	NPC323927
Intermediate Similarity	0.7857	NPC311276
Intermediate Similarity	0.7853	NPC474707
Intermediate Similarity	0.7843	NPC471193
Intermediate Similarity	0.7843	NPC471194
Intermediate Similarity	0.7839	NPC476073
Intermediate Similarity	0.783	NPC191382
Intermediate Similarity	0.783	NPC56109
Intermediate Similarity	0.7806	NPC11445
Intermediate Similarity	0.7801	NPC308931
Intermediate Similarity	0.7801	NPC99939
Intermediate Similarity	0.7789	NPC300183
Intermediate Similarity	0.7778	NPC16659
Intermediate Similarity	0.7778	NPC469896
Intermediate Similarity	0.7772	NPC173028
Intermediate Similarity	0.7772	NPC65215
Intermediate Similarity	0.7766	NPC227582
Intermediate Similarity	0.7766	NPC156704
Intermediate Similarity	0.7766	NPC248454
Intermediate Similarity	0.776	NPC315555
Intermediate Similarity	0.7755	NPC195239
Intermediate Similarity	0.7755	NPC157828
Intermediate Similarity	0.7755	NPC294693
Intermediate Similarity	0.7734	NPC314957
Intermediate Similarity	0.773	NPC201700
Intermediate Similarity	0.7729	NPC471192
Intermediate Similarity	0.7727	NPC131887
Intermediate Similarity	0.7727	NPC314372
Intermediate Similarity	0.7725	NPC265710
Intermediate Similarity	0.7721	NPC63031
Intermediate Similarity	0.772	NPC204565
Intermediate Similarity	0.772	NPC317030
Intermediate Similarity	0.7696	NPC469358
Intermediate Similarity	0.7692	NPC230869
Intermediate Similarity	0.7674	NPC474877
Intermediate Similarity	0.7674	NPC475969
Intermediate Similarity	0.7674	NPC475859
Intermediate Similarity	0.7672	NPC473380
Intermediate Similarity	0.7672	NPC240088
Intermediate Similarity	0.7663	NPC40779
Intermediate Similarity	0.7661	NPC28945
Intermediate Similarity	0.7656	NPC472294
Intermediate Similarity	0.7656	NPC473310
Intermediate Similarity	0.7656	NPC475736
Intermediate Similarity	0.7654	NPC24678
Intermediate Similarity	0.7654	NPC105818
Intermediate Similarity	0.765	NPC315491
Intermediate Similarity	0.765	NPC45459
Intermediate Similarity	0.765	NPC252338
Intermediate Similarity	0.765	NPC131718
Intermediate Similarity	0.7635	NPC277350
Intermediate Similarity	0.7629	NPC278434
Intermediate Similarity	0.7628	NPC470729
Intermediate Similarity	0.7628	NPC477175
Intermediate Similarity	0.7628	NPC470730
Intermediate Similarity	0.7628	NPC477176
Intermediate Similarity	0.7621	NPC82370
Intermediate Similarity	0.7621	NPC54981
Intermediate Similarity	0.7614	NPC474177
Intermediate Similarity	0.7614	NPC190296
Intermediate Similarity	0.761	NPC271862
Intermediate Similarity	0.7606	NPC161861
Intermediate Similarity	0.7604	NPC163055
Intermediate Similarity	0.7604	NPC63279
Intermediate Similarity	0.7596	NPC313640
Intermediate Similarity	0.7593	NPC477177
Intermediate Similarity	0.759	NPC175474
Intermediate Similarity	0.7582	NPC285469
Intermediate Similarity	0.7576	NPC133366
Intermediate Similarity	0.7569	NPC200214
Intermediate Similarity	0.7569	NPC297642
Intermediate Similarity	0.7565	NPC477003
Intermediate Similarity	0.7565	NPC472119
Intermediate Similarity	0.7562	NPC205254
Intermediate Similarity	0.7562	NPC23420
Intermediate Similarity	0.7562	NPC106771
Intermediate Similarity	0.7562	NPC303820
Intermediate Similarity	0.7558	NPC165743
Intermediate Similarity	0.7551	NPC95783
Intermediate Similarity	0.755	NPC52557
Intermediate Similarity	0.755	NPC67288
Intermediate Similarity	0.7543	NPC263117
Intermediate Similarity	0.7543	NPC125181
Intermediate Similarity	0.7543	NPC242872
Intermediate Similarity	0.7539	NPC248462
Intermediate Similarity	0.7538	NPC472323
Intermediate Similarity	0.7526	NPC163421
Intermediate Similarity	0.7526	NPC188387
Intermediate Similarity	0.7525	NPC267343
Intermediate Similarity	0.7525	NPC475935
Intermediate Similarity	0.7525	NPC94211
Intermediate Similarity	0.7525	NPC52909
Intermediate Similarity	0.7524	NPC469743
Intermediate Similarity	0.7524	NPC79386

Drug Structure

NPD7621 OpenBabel08211712022D 50 53 0 0 1 0 0 0 0 0999 V2000 1.8116 5.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 6.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 5.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 4.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9318 -0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9318 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 -1.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3116 4.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 1.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 -1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 -0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 5.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2486 0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1997 -0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1997 -1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 3.8698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9615 1.2872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8605 -0.6045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8786 -2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.5743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5547 3.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2486 -1.4898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 2.2872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 4.1789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 -0.2955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 2.7653 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 3.6876 -1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -3.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 3.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 -0.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7957 1.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 5.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -1.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 -2.4409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 -3.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 4.7830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 -1.2087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 2.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 5.7685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 19 2 0 0 0 0 9 20 2 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 25 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 32 1 0 0 0 0 21 12 1 1 0 0 0 21 27 1 0 0 0 0 21 34 1 0 0 0 0 22 13 1 6 0 0 0 22 28 1 0 0 0 0 22 33 1 0 0 0 0 23 14 1 6 0 0 0 23 31 1 0 0 0 0 23 35 1 0 0 0 0 24 10 1 1 0 0 0 24 29 1 0 0 0 0 24 37 1 0 0 0 0 25 38 2 0 0 0 0 25 39 1 0 0 0 0 26 17 1 6 0 0 0 26 30 1 0 0 0 0 26 36 1 0 0 0 0 27 33 2 3 0 0 0 27 40 1 0 0 0 0 28 35 2 3 0 0 0 28 41 1 0 0 0 0 29 36 2 3 0 0 0 29 42 1 0 0 0 0 30 34 2 3 0 0 0 30 43 1 0 0 0 0 31 37 1 0 0 0 0 31 44 2 0 0 0 0 32 45 1 0 0 0 0 39 46 1 0 0 0 0 40 47 1 0 0 0 0 41 48 1 0 0 0 0 42 49 1 0 0 0 0 43 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000342
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	443289
ChEBI
CAS Number

Drug Properties

Molecular Weight	610.31
ALogP	-1.4727
MLogP	3.44
XLogP	2.506
HDA	13
HBD	6
Rotatable Bonds	16
TPSA	203.76
RO5 Violation	2