NPASS drugs

Drug Information

Drug ID:	NPD1264
Drug Name:	Azd-1480
Molecular Formula:	C14H14ClFN8
Canonical SMILES:	Fc1cnc(nc1)[C@@H](Nc1ncc(c(n1)N=c1[nH][nH]c(c1)C)Cl)C
Standard InCHI:	InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1
Standard InCHIKey:	PDOQBOJDRPLBQU-QMMMGPOBSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1264

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	14730
0.1-0.2	12231
0.2-0.3	2162
0.3-0.4	1369
0.4-0.5	318
0.5-0.6	73
0.6-0.7	7
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	0.6715	NPC68938
Remote Similarity	0.632	NPC326364
Remote Similarity	0.62	NPC57279
Remote Similarity	0.6107	NPC476128
Remote Similarity	0.6045	NPC174114
Remote Similarity	0.6045	NPC87981
Remote Similarity	0.6029	NPC18335
Remote Similarity	0.5855	NPC104011
Remote Similarity	0.5806	NPC321929
Remote Similarity	0.5759	NPC296437
Remote Similarity	0.5752	NPC246193
Remote Similarity	0.5741	NPC197068
Remote Similarity	0.5723	NPC470266
Remote Similarity	0.5704	NPC312187
Remote Similarity	0.5704	NPC4837
Remote Similarity	0.5672	NPC9639
Remote Similarity	0.5652	NPC476528
Remote Similarity	0.5652	NPC476433
Remote Similarity	0.5617	NPC476013
Remote Similarity	0.5617	NPC476522
Remote Similarity	0.5617	NPC476520
Remote Similarity	0.5617	NPC474986

Drug Structure

NPD1264 OpenBabel08211700192D 27 29 0 0 1 0 0 0 0 0999 V2000 -1.8968 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1192 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -2.0878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1192 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -3.5878 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9852 -0.0878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 -2.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 -3.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 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 2.6551 -0.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 1.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 18 2 0 0 0 0 6 10 2 0 0 0 0 6 19 1 0 0 0 0 7 23 1 0 0 0 0 8 2 1 6 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 21 2 3 0 0 0 11 24 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 13 22 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 20 25 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002157
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16659841
ChEBI
CAS Number

Drug Properties

Molecular Weight	348.10
ALogP	0.2613
MLogP	1.9
XLogP	1.55
HDA	8
HBD	3
Rotatable Bonds	8
TPSA	100.01
RO5 Violation	0