NPASS drugs

Drug Information

Drug ID:	NPD6610
Drug Name:
Molecular Formula:	C26H31N5O
Canonical SMILES:	Cc1ccc2c(c1)c(c[nH]2)CN1CCC(CC1)N=C([C@H](Cc1c[nH]c2c1cccc2)N)O
Standard InCHI:	InChI=1S/C26H31N5O/c1-17-6-7-25-22(12-17)19(15-29-25)16-31-10-8-20(9-11-31)30-26(32)23(27)13-18-14-28-24-5-3-2-4-21(18)24/h2-7,12,14-15,20,23,28-29H,8-11,13,16,27H2,1H3,(H,30,32)/t23-/m0/s1
Standard InCHIKey:	HAGXHOXTZOWANA-QHCPKHFHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6610

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	380
0.1-0.2	2422
0.2-0.3	13004
0.3-0.4	10317
0.4-0.5	2012
0.5-0.6	1218
0.6-0.7	895
0.7-0.8	536
0.8-0.85	84
0.85-0.9	21
0.9-0.95	1
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	0.9281	NPC59269
High Similarity	0.896	NPC15102
High Similarity	0.8922	NPC63751
High Similarity	0.875	NPC160105
High Similarity	0.875	NPC474561
High Similarity	0.875	NPC49954
High Similarity	0.8743	NPC194640
High Similarity	0.8701	NPC321708
High Similarity	0.8683	NPC282231
High Similarity	0.8623	NPC279918
High Similarity	0.861	NPC314957
High Similarity	0.8563	NPC92796
High Similarity	0.8563	NPC135141
High Similarity	0.8547	NPC95783
High Similarity	0.8547	NPC314603
High Similarity	0.8545	NPC25008
High Similarity	0.8545	NPC469760
High Similarity	0.8545	NPC469763
High Similarity	0.8545	NPC469786
High Similarity	0.8545	NPC469765
High Similarity	0.8545	NPC259644
High Similarity	0.8545	NPC73952
Intermediate Similarity	0.8494	NPC80597
Intermediate Similarity	0.8494	NPC212376
Intermediate Similarity	0.8494	NPC75540
Intermediate Similarity	0.8494	NPC211572
Intermediate Similarity	0.8494	NPC70922
Intermediate Similarity	0.8483	NPC474707
Intermediate Similarity	0.8436	NPC317030
Intermediate Similarity	0.8436	NPC204565
Intermediate Similarity	0.8424	NPC53947
Intermediate Similarity	0.8421	NPC54988
Intermediate Similarity	0.8389	NPC173028
Intermediate Similarity	0.8389	NPC213629
Intermediate Similarity	0.8389	NPC65215
Intermediate Similarity	0.8372	NPC201700
Intermediate Similarity	0.8362	NPC233936
Intermediate Similarity	0.8354	NPC288838
Intermediate Similarity	0.8353	NPC16667
Intermediate Similarity	0.8342	NPC193761
Intermediate Similarity	0.8333	NPC303820
Intermediate Similarity	0.8333	NPC23420
Intermediate Similarity	0.8333	NPC205254
Intermediate Similarity	0.8333	NPC106771
Intermediate Similarity	0.8333	NPC469785
Intermediate Similarity	0.8324	NPC194411
Intermediate Similarity	0.8295	NPC248454
Intermediate Similarity	0.8294	NPC215584
Intermediate Similarity	0.8294	NPC44773
Intermediate Similarity	0.8293	NPC314372
Intermediate Similarity	0.8289	NPC94211
Intermediate Similarity	0.8289	NPC475935
Intermediate Similarity	0.8289	NPC52909
Intermediate Similarity	0.8286	NPC329688
Intermediate Similarity	0.8286	NPC189812
Intermediate Similarity	0.8284	NPC469762
Intermediate Similarity	0.827	NPC227582
Intermediate Similarity	0.8263	NPC473362
Intermediate Similarity	0.8263	NPC166492
Intermediate Similarity	0.8235	NPC56765
Intermediate Similarity	0.8226	NPC265576
Intermediate Similarity	0.8207	NPC474177
Intermediate Similarity	0.8198	NPC311276
Intermediate Similarity	0.8198	NPC317105
Intermediate Similarity	0.8192	NPC151939
Intermediate Similarity	0.8192	NPC68354
Intermediate Similarity	0.8182	NPC37423
Intermediate Similarity	0.8182	NPC275305
Intermediate Similarity	0.8177	NPC94752
Intermediate Similarity	0.8176	NPC216643
Intermediate Similarity	0.8172	NPC229332
Intermediate Similarity	0.8171	NPC190296
Intermediate Similarity	0.8167	NPC472294
Intermediate Similarity	0.8162	NPC133366
Intermediate Similarity	0.8138	NPC252338
Intermediate Similarity	0.8136	NPC267885
Intermediate Similarity	0.8136	NPC280852
Intermediate Similarity	0.8129	NPC67056
Intermediate Similarity	0.8129	NPC230869
Intermediate Similarity	0.8118	NPC285469
Intermediate Similarity	0.8114	NPC280548
Intermediate Similarity	0.8111	NPC163055
Intermediate Similarity	0.8107	NPC325903
Intermediate Similarity	0.8101	NPC300688
Intermediate Similarity	0.8095	NPC24678
Intermediate Similarity	0.8095	NPC105818
Intermediate Similarity	0.8079	NPC203468
Intermediate Similarity	0.8079	NPC149155
Intermediate Similarity	0.8079	NPC110500
Intermediate Similarity	0.807	NPC129721
Intermediate Similarity	0.8066	NPC165495
Intermediate Similarity	0.8063	NPC475070
Intermediate Similarity	0.8059	NPC207726
Intermediate Similarity	0.8045	NPC176199
Intermediate Similarity	0.8045	NPC215795
Intermediate Similarity	0.8045	NPC126709
Intermediate Similarity	0.8045	NPC213468
Intermediate Similarity	0.8045	NPC248041
Intermediate Similarity	0.8033	NPC17059
Intermediate Similarity	0.8032	NPC171317
Intermediate Similarity	0.8032	NPC473640
Intermediate Similarity	0.803	NPC477714
Intermediate Similarity	0.8023	NPC206819
Intermediate Similarity	0.8023	NPC318065
Intermediate Similarity	0.8023	NPC472123
Intermediate Similarity	0.8011	NPC19679
Intermediate Similarity	0.7989	NPC90723
Intermediate Similarity	0.7989	NPC293917
Intermediate Similarity	0.7989	NPC145885
Intermediate Similarity	0.7989	NPC100321
Intermediate Similarity	0.7989	NPC40779
Intermediate Similarity	0.7989	NPC84827
Intermediate Similarity	0.7989	NPC14113
Intermediate Similarity	0.7988	NPC73767
Intermediate Similarity	0.7988	NPC110126
Intermediate Similarity	0.798	NPC477715
Intermediate Similarity	0.7978	NPC235684
Intermediate Similarity	0.7977	NPC131718
Intermediate Similarity	0.797	NPC250835
Intermediate Similarity	0.7964	NPC159856
Intermediate Similarity	0.7959	NPC31385
Intermediate Similarity	0.7959	NPC75726
Intermediate Similarity	0.7959	NPC110602
Intermediate Similarity	0.7959	NPC75634
Intermediate Similarity	0.7955	NPC78020
Intermediate Similarity	0.7955	NPC317430
Intermediate Similarity	0.7944	NPC283219
Intermediate Similarity	0.7943	NPC470508
Intermediate Similarity	0.7941	NPC470233
Intermediate Similarity	0.7939	NPC469784
Intermediate Similarity	0.7939	NPC469779
Intermediate Similarity	0.7939	NPC469783
Intermediate Similarity	0.7939	NPC469767
Intermediate Similarity	0.7939	NPC469768
Intermediate Similarity	0.7939	NPC469761
Intermediate Similarity	0.7939	NPC469780
Intermediate Similarity	0.7929	NPC321911
Intermediate Similarity	0.7927	NPC475288
Intermediate Similarity	0.7923	NPC308931
Intermediate Similarity	0.7923	NPC99939
Intermediate Similarity	0.7912	NPC48938
Intermediate Similarity	0.7906	NPC475506
Intermediate Similarity	0.7897	NPC478158
Intermediate Similarity	0.7895	NPC74413
Intermediate Similarity	0.7892	NPC469766
Intermediate Similarity	0.7889	NPC304926
Intermediate Similarity	0.7889	NPC476041
Intermediate Similarity	0.7887	NPC54420
Intermediate Similarity	0.7879	NPC478157
Intermediate Similarity	0.7874	NPC229173
Intermediate Similarity	0.787	NPC201380
Intermediate Similarity	0.787	NPC179787
Intermediate Similarity	0.787	NPC471957
Intermediate Similarity	0.787	NPC469811
Intermediate Similarity	0.7866	NPC105127
Intermediate Similarity	0.7866	NPC314102
Intermediate Similarity	0.7866	NPC251722
Intermediate Similarity	0.7866	NPC84911
Intermediate Similarity	0.7865	NPC155143
Intermediate Similarity	0.7861	NPC473342
Intermediate Similarity	0.7861	NPC324149
Intermediate Similarity	0.7861	NPC477167
Intermediate Similarity	0.785	NPC473310
Intermediate Similarity	0.7849	NPC38736
Intermediate Similarity	0.7842	NPC131887
Intermediate Similarity	0.7828	NPC475602
Intermediate Similarity	0.7828	NPC473757
Intermediate Similarity	0.7822	NPC471506
Intermediate Similarity	0.7821	NPC34508
Intermediate Similarity	0.7821	NPC477611
Intermediate Similarity	0.7816	NPC474880
Intermediate Similarity	0.7816	NPC475990
Intermediate Similarity	0.7816	NPC221786
Intermediate Similarity	0.7816	NPC41257
Intermediate Similarity	0.7811	NPC63545
Intermediate Similarity	0.7806	NPC162860
Intermediate Similarity	0.7805	NPC261195
Intermediate Similarity	0.7805	NPC96102
Intermediate Similarity	0.7805	NPC29886
Intermediate Similarity	0.7797	NPC49217
Intermediate Similarity	0.7795	NPC323927
Intermediate Similarity	0.7789	NPC232130
Intermediate Similarity	0.7784	NPC171171
Intermediate Similarity	0.7784	NPC473376
Intermediate Similarity	0.7784	NPC102423
Intermediate Similarity	0.7784	NPC62749
Intermediate Similarity	0.7772	NPC476874
Intermediate Similarity	0.7772	NPC476073
Intermediate Similarity	0.7772	NPC228835
Intermediate Similarity	0.7772	NPC260900
Intermediate Similarity	0.7766	NPC99666
Intermediate Similarity	0.7765	NPC21605
Intermediate Similarity	0.7759	NPC286427
Intermediate Similarity	0.7755	NPC87755
Intermediate Similarity	0.775	NPC472027
Intermediate Similarity	0.773	NPC163421
Intermediate Similarity	0.773	NPC473189
Intermediate Similarity	0.773	NPC188387
Intermediate Similarity	0.7727	NPC470203
Intermediate Similarity	0.7722	NPC313791

Drug Structure

NPD6610 OpenBabel08211710072D 37 41 0 0 1 0 0 0 0 0999 V2000 -3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8579 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 -0.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4512 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2756 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 -3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 -2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 -3.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 -2.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1779 -3.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 -2.5565 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 0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8689 -2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -3.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4567 -2.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5088 -4.5597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8689 -1.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -4.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 -5.5108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 -1.5565 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 4.2216 -3.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 -2.7770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 -5.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1487 -6.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 -5.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 -0.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1705 -6.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 21 2 0 0 0 0 5 24 2 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 31 1 0 0 0 0 11 31 1 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 30 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 13 1 6 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 3 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001824
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	73167574
ChEBI
CAS Number

Drug Properties

Molecular Weight	429.25
ALogP	-1.8155
MLogP	3.66
XLogP	4.128
HDA	6
HBD	4
Rotatable Bonds	9
TPSA	93.43
RO5 Violation	0