NPASS drugs

Drug Information

Drug ID:	NPD924
Drug Name:	CP-79328
Molecular Formula:	C12H9FN6OS2
Canonical SMILES:	NC(=N)Nc1scc(n1)C(=Nc1nc2c(s1)ccc(c2)F)O
Standard InCHI:	InChI=1S/C12H9FN6OS2/c13-5-1-2-8-6(3-5)16-12(22-8)18-9(20)7-4-21-11(17-7)19-10(14)15/h1-4H,(H,16,18,20)(H4,14,15,17,19)
Standard InCHIKey:	MCYWZNLJNZNGAJ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD924

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	1703
0.1-0.2	11185
0.2-0.3	13403
0.3-0.4	2235
0.4-0.5	1856
0.5-0.6	481
0.6-0.7	23
0.7-0.8	4
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	0.7516	NPC151779
Intermediate Similarity	0.7233	NPC273714
Intermediate Similarity	0.7233	NPC69277
Intermediate Similarity	0.7099	NPC287895
Remote Similarity	0.6823	NPC188104
Remote Similarity	0.6742	NPC161108
Remote Similarity	0.672	NPC314557
Remote Similarity	0.672	NPC249662
Remote Similarity	0.6649	NPC315715
Remote Similarity	0.6545	NPC164228
Remote Similarity	0.6495	NPC49051
Remote Similarity	0.6477	NPC320863
Remote Similarity	0.6384	NPC42483
Remote Similarity	0.6369	NPC75999
Remote Similarity	0.6349	NPC476103
Remote Similarity	0.6229	NPC216159
Remote Similarity	0.6186	NPC475534
Remote Similarity	0.6186	NPC161242
Remote Similarity	0.6186	NPC476080
Remote Similarity	0.6154	NPC475330
Remote Similarity	0.6122	NPC174652
Remote Similarity	0.6122	NPC263485
Remote Similarity	0.6122	NPC229160
Remote Similarity	0.6122	NPC25316
Remote Similarity	0.6087	NPC148592
Remote Similarity	0.6077	NPC138562
Remote Similarity	0.6058	NPC469308
Remote Similarity	0.599	NPC49217
Remote Similarity	0.5978	NPC114209
Remote Similarity	0.5968	NPC216713
Remote Similarity	0.5959	NPC24990
Remote Similarity	0.5957	NPC478030
Remote Similarity	0.5905	NPC39092
Remote Similarity	0.5892	NPC41982
Remote Similarity	0.5879	NPC88121
Remote Similarity	0.5856	NPC216221
Remote Similarity	0.5842	NPC96016
Remote Similarity	0.582	NPC120070
Remote Similarity	0.5811	NPC77022
Remote Similarity	0.5805	NPC476140
Remote Similarity	0.5792	NPC149014
Remote Similarity	0.5789	NPC141353
Remote Similarity	0.5752	NPC153467
Remote Similarity	0.5747	NPC173344
Remote Similarity	0.5746	NPC125746
Remote Similarity	0.573	NPC242556
Remote Similarity	0.5729	NPC92796
Remote Similarity	0.5729	NPC135141
Remote Similarity	0.5729	NPC474791
Remote Similarity	0.5722	NPC162268
Remote Similarity	0.5722	NPC471957
Remote Similarity	0.5714	NPC470823
Remote Similarity	0.5707	NPC238242
Remote Similarity	0.5701	NPC143325
Remote Similarity	0.57	NPC248454
Remote Similarity	0.5691	NPC37548
Remote Similarity	0.567	NPC224632
Remote Similarity	0.5654	NPC471458
Remote Similarity	0.5641	NPC476118
Remote Similarity	0.5635	NPC278874
Remote Similarity	0.5628	NPC208060
Remote Similarity	0.5615	NPC159856
Remote Similarity	0.5615	NPC204141
Remote Similarity	0.5608	NPC282531
Remote Similarity	0.5608	NPC124005
Remote Similarity	0.5608	NPC187951
Remote Similarity	0.5606	NPC474168
Remote Similarity	0.56	NPC317054

Drug Structure

NPD924 OpenBabel08201723412D 27 29 0 0 0 0 0 0 0 0999 V2000 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 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 2.4841 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 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.6750 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 -2.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3492 0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6266 1.1750 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 3.5491 1.8090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4537 1.9885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1582 0.4062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4356 0.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 2.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6266 2.1750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3673 2.3953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0718 0.8129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0537 -0.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3311 -0.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 2.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 21 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 22 1 0 0 0 0 9 18 2 3 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000861
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	336.03
ALogP	1.1098
MLogP	1.68
XLogP	2.39
HDA	7
HBD	4
Rotatable Bonds	7
TPSA	176.75
RO5 Violation	0