NPASS drugs

Drug Information

Drug ID:	NPD9700
Drug Name:
Molecular Formula:	C9H7ClFN5O2
Canonical SMILES:	O=N/C(=C1/NONC1=N)/Nc1ccc(c(c1)Cl)F
Standard InCHI:	InChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,13,15H,(H2,12,16)/b9-7+
Standard InCHIKey:	MUVQOOPKPBEAJZ-VQHVLOKHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9700

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	1914
0.1-0.2	11134
0.2-0.3	12844
0.3-0.4	3519
0.4-0.5	1336
0.5-0.6	131
0.6-0.7	10
0.7-0.8	2
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	0.7179	NPC317642
Intermediate Similarity	0.7165	NPC125416
Remote Similarity	0.6833	NPC316435
Remote Similarity	0.656	NPC313362
Remote Similarity	0.6496	NPC240134
Remote Similarity	0.6293	NPC229477
Remote Similarity	0.6288	NPC314141
Remote Similarity	0.6261	NPC134825
Remote Similarity	0.6241	NPC469949
Remote Similarity	0.6197	NPC321053
Remote Similarity	0.6142	NPC474430
Remote Similarity	0.6047	NPC313810
Remote Similarity	0.5909	NPC271732
Remote Similarity	0.5868	NPC297532
Remote Similarity	0.5867	NPC216159
Remote Similarity	0.5841	NPC301874
Remote Similarity	0.5789	NPC302790
Remote Similarity	0.5776	NPC115049
Remote Similarity	0.5742	NPC42483
Remote Similarity	0.5678	NPC307456
Remote Similarity	0.5645	NPC92689
Remote Similarity	0.5635	NPC476483
Remote Similarity	0.5614	NPC66775

Drug Structure

NPD9700 OpenBabel08211713452D 22 23 0 0 0 0 0 0 0 0999 V2000 -4.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 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 -1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 4.2024 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 3.2024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 2.5873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 2.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 2.8963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 0.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -0.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000544
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11978742
ChEBI
CAS Number

Drug Properties

Molecular Weight	271.03
ALogP	-0.2405
MLogP	1.46
XLogP	2.922
HDA	2
HBD	4
Rotatable Bonds	5
TPSA	98.6
RO5 Violation	0