NPASS drugs

Drug Information

Drug ID:	NPD3907
Drug Name:
Molecular Formula:	C20H21N3O2S2
Canonical SMILES:	CN(CCSc1ccc(s1)/C=c/1 c(O)/c(=C/c2ccccc2)/nc1O)C
Standard InCHI:	InChI=1S/C20H21N3O2S2/c1-23(2)10-11-26-18-9-8-15(27-18)13-17-20(25)21-16(19(24)22-17)12-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,21,25)(H,22,24)/b16-12-,17-13-
Standard InCHIKey:	ODQGWMYUSNRXFW-MCOFMCJXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3907

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	103
0.1-0.2	2128
0.2-0.3	9680
0.3-0.4	13547
0.4-0.5	4882
0.5-0.6	513
0.6-0.7	34
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7568	NPC300455
Intermediate Similarity	0.7455	NPC166487
Intermediate Similarity	0.7273	NPC262393
Remote Similarity	0.6855	NPC190955
Remote Similarity	0.6696	NPC3210
Remote Similarity	0.6614	NPC475013
Remote Similarity	0.6577	NPC14326
Remote Similarity	0.6515	NPC220698
Remote Similarity	0.6512	NPC476048
Remote Similarity	0.6491	NPC203076
Remote Similarity	0.6475	NPC11466
Remote Similarity	0.6293	NPC473031
Remote Similarity	0.623	NPC472258
Remote Similarity	0.623	NPC33168
Remote Similarity	0.623	NPC311242
Remote Similarity	0.622	NPC45033
Remote Similarity	0.6207	NPC148231
Remote Similarity	0.6198	NPC161972
Remote Similarity	0.6198	NPC303045
Remote Similarity	0.6154	NPC53492
Remote Similarity	0.6131	NPC324702
Remote Similarity	0.6131	NPC86966
Remote Similarity	0.6106	NPC475289
Remote Similarity	0.6106	NPC475573
Remote Similarity	0.6094	NPC471447
Remote Similarity	0.6083	NPC226438
Remote Similarity	0.6067	NPC471680
Remote Similarity	0.6058	NPC112823
Remote Similarity	0.6053	NPC471376
Remote Similarity	0.6049	NPC24990
Remote Similarity	0.6048	NPC120203
Remote Similarity	0.6016	NPC317400
Remote Similarity	0.6016	NPC211551
Remote Similarity	0.6013	NPC13470
Remote Similarity	0.6012	NPC476103
Remote Similarity	0.6	NPC258992
Remote Similarity	0.6	NPC172128
Remote Similarity	0.5987	NPC128237
Remote Similarity	0.5987	NPC83790
Remote Similarity	0.5952	NPC469457
Remote Similarity	0.5915	NPC476249
Remote Similarity	0.5903	NPC300315
Remote Similarity	0.5902	NPC265521
Remote Similarity	0.5887	NPC25565
Remote Similarity	0.5882	NPC198747
Remote Similarity	0.5871	NPC321617
Remote Similarity	0.5868	NPC476160
Remote Similarity	0.5865	NPC275410
Remote Similarity	0.584	NPC473501
Remote Similarity	0.584	NPC475439
Remote Similarity	0.5833	NPC470127
Remote Similarity	0.5833	NPC475534
Remote Similarity	0.5833	NPC161242
Remote Similarity	0.5833	NPC476080
Remote Similarity	0.5814	NPC96016
Remote Similarity	0.5799	NPC475330
Remote Similarity	0.5781	NPC173019
Remote Similarity	0.578	NPC5324
Remote Similarity	0.5772	NPC473661
Remote Similarity	0.5769	NPC143516
Remote Similarity	0.5766	NPC82963
Remote Similarity	0.5765	NPC174652
Remote Similarity	0.5765	NPC263485
Remote Similarity	0.5765	NPC229160
Remote Similarity	0.5765	NPC25316
Remote Similarity	0.5764	NPC476950
Remote Similarity	0.576	NPC3371
Remote Similarity	0.575	NPC471638
Remote Similarity	0.5739	NPC8981
Remote Similarity	0.5735	NPC118202
Remote Similarity	0.5735	NPC33742
Remote Similarity	0.5733	NPC89489
Remote Similarity	0.5725	NPC474804
Remote Similarity	0.5725	NPC311737
Remote Similarity	0.5725	NPC130898
Remote Similarity	0.5725	NPC274089
Remote Similarity	0.5725	NPC474973
Remote Similarity	0.5725	NPC191215
Remote Similarity	0.5725	NPC38458
Remote Similarity	0.5714	NPC302169
Remote Similarity	0.5702	NPC12429
Remote Similarity	0.5693	NPC37302
Remote Similarity	0.5693	NPC303370
Remote Similarity	0.5692	NPC275467
Remote Similarity	0.5691	NPC245259
Remote Similarity	0.569	NPC195713
Remote Similarity	0.5678	NPC474088
Remote Similarity	0.5676	NPC130655
Remote Similarity	0.5662	NPC1986
Remote Similarity	0.5662	NPC474544
Remote Similarity	0.5659	NPC318154
Remote Similarity	0.5656	NPC2751
Remote Similarity	0.5656	NPC470877
Remote Similarity	0.5652	NPC299367
Remote Similarity	0.5652	NPC285926
Remote Similarity	0.5652	NPC14672
Remote Similarity	0.5652	NPC147957
Remote Similarity	0.5652	NPC315276
Remote Similarity	0.5649	NPC474559
Remote Similarity	0.5641	NPC231986
Remote Similarity	0.5639	NPC24101
Remote Similarity	0.5639	NPC77294
Remote Similarity	0.5639	NPC96224
Remote Similarity	0.5639	NPC473676
Remote Similarity	0.5625	NPC275104
Remote Similarity	0.5625	NPC244738
Remote Similarity	0.5621	NPC468984
Remote Similarity	0.5612	NPC254088
Remote Similarity	0.561	NPC78041
Remote Similarity	0.561	NPC471307
Remote Similarity	0.561	NPC74936
Remote Similarity	0.561	NPC141139
Remote Similarity	0.561	NPC121872
Remote Similarity	0.561	NPC209764
Remote Similarity	0.561	NPC159178
Remote Similarity	0.561	NPC78154
Remote Similarity	0.5602	NPC475920

Drug Structure

NPD3907 OpenBabel08211704332D 29 31 0 0 0 0 0 0 0 0999 V2000 -3.1902 -4.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5914 -5.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 -3.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3657 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1847 -4.6476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -2.1160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.9945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003628
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9932718
ChEBI
CAS Number

Drug Properties

Molecular Weight	399.11
ALogP	1.301
MLogP	2.89
XLogP	5.731
HDA	5
HBD	2
Rotatable Bonds	10
TPSA	121.96
RO5 Violation	1