NPASS drugs

Drug Information

Drug ID:	NPD2775
Drug Name:	Sns-314
Molecular Formula:	C18H15ClN6OS2
Canonical SMILES:	Clc1cccc(c1)N=C(Nc1ncc(s1)CCN=c1[nH]cnc2c1scc2)O
Standard InCHI:	InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
Standard InCHIKey:	FAYAUAZLLLJJGH-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2775

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	1973
0.1-0.2	14083
0.2-0.3	10719
0.3-0.4	2206
0.4-0.5	1541
0.5-0.6	360
0.6-0.7	8
0.7-0.8	0
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
Remote Similarity	0.6769	NPC164228
Remote Similarity	0.6457	NPC287895
Remote Similarity	0.625	NPC151779
Remote Similarity	0.6102	NPC273714
Remote Similarity	0.6047	NPC469308
Remote Similarity	0.6042	NPC216713
Remote Similarity	0.602	NPC314557
Remote Similarity	0.6011	NPC69277
Remote Similarity	0.5979	NPC120070
Remote Similarity	0.5961	NPC315715
Remote Similarity	0.5926	NPC320863
Remote Similarity	0.5854	NPC248454
Remote Similarity	0.5846	NPC161108
Remote Similarity	0.5833	NPC317054
Remote Similarity	0.5833	NPC39092
Remote Similarity	0.5815	NPC471322
Remote Similarity	0.5815	NPC173344
Remote Similarity	0.5803	NPC471957
Remote Similarity	0.5795	NPC470823
Remote Similarity	0.5789	NPC149014
Remote Similarity	0.5789	NPC476454
Remote Similarity	0.5787	NPC476464
Remote Similarity	0.5773	NPC143325
Remote Similarity	0.5773	NPC282531
Remote Similarity	0.5762	NPC49051
Remote Similarity	0.576	NPC41982
Remote Similarity	0.5759	NPC147810
Remote Similarity	0.5751	NPC153467
Remote Similarity	0.5751	NPC143872
Remote Similarity	0.575	NPC225018
Remote Similarity	0.5744	NPC148592
Remote Similarity	0.5743	NPC475920
Remote Similarity	0.5743	NPC49217
Remote Similarity	0.5742	NPC471609
Remote Similarity	0.5742	NPC163055
Remote Similarity	0.5739	NPC77022
Remote Similarity	0.5714	NPC125416
Remote Similarity	0.5714	NPC216221
Remote Similarity	0.5701	NPC138562
Remote Similarity	0.5672	NPC470203
Remote Similarity	0.565	NPC135141
Remote Similarity	0.565	NPC92796
Remote Similarity	0.5646	NPC314919
Remote Similarity	0.5645	NPC101165
Remote Similarity	0.5635	NPC469975
Remote Similarity	0.5628	NPC135488
Remote Similarity	0.5625	NPC84268
Remote Similarity	0.5622	NPC470204
Remote Similarity	0.5622	NPC122141
Remote Similarity	0.5607	NPC188104

Drug Structure

NPD2775 OpenBabel08211702552D 31 34 0 0 0 0 0 0 0 0999 V2000 5.2437 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3671 -2.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3671 -1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 -3.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -3.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4161 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 -2.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8337 -2.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -4.4067 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 -1.3431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0093 -3.7702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 -3.0657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4161 -1.2386 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 -2.4325 -3.1702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 11 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 20 1 0 0 0 0 7 27 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 10 23 1 0 0 0 0 11 19 1 0 0 0 0 12 24 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 20 2 3 0 0 0 16 23 1 0 0 0 0 17 24 2 3 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 23 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000006
DrugBank	DB07361
ChEMBL	CHEMBL482767
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24995524
ChEBI	94720
CAS Number

Drug Properties

Molecular Weight	430.04
ALogP	0.8396
MLogP	2.34
XLogP	4.765
HDA	7
HBD	3
Rotatable Bonds	8
TPSA	150.74
RO5 Violation	0