NPASS drugs

Drug Information

Drug ID:	NPD935
Drug Name:
Molecular Formula:	C13H10BrN3O4
Canonical SMILES:	OC(=Nc1ccccc1Br)Nc1ccc(cc1O)N(=O)=O
Standard InCHI:	InChI=1S/C13H10BrN3O4/c14-9-3-1-2-4-10(9)15-13(19)16-11-6-5-8(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)
Standard InCHIKey:	MQBZVUNNWUIPMK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD935

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	370
0.1-0.2	8556
0.2-0.3	5803
0.3-0.4	11842
0.4-0.5	3828
0.5-0.6	475
0.6-0.7	16
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	0.6688	NPC321869
Remote Similarity	0.6644	NPC9336
Remote Similarity	0.6627	NPC47986
Remote Similarity	0.6593	NPC95898
Remote Similarity	0.6577	NPC255721
Remote Similarity	0.6575	NPC256838
Remote Similarity	0.6507	NPC311660
Remote Similarity	0.6452	NPC478023
Remote Similarity	0.6443	NPC44836
Remote Similarity	0.6333	NPC79911
Remote Similarity	0.6278	NPC120798
Remote Similarity	0.6118	NPC76327
Remote Similarity	0.6117	NPC225857
Remote Similarity	0.604	NPC70201
Remote Similarity	0.6	NPC329358
Remote Similarity	0.6	NPC317872
Remote Similarity	0.5988	NPC469828
Remote Similarity	0.5987	NPC322735
Remote Similarity	0.5959	NPC471785
Remote Similarity	0.5949	NPC329190
Remote Similarity	0.5947	NPC473432
Remote Similarity	0.592	NPC314113
Remote Similarity	0.5912	NPC36168
Remote Similarity	0.5897	NPC226914
Remote Similarity	0.5885	NPC94174
Remote Similarity	0.5882	NPC111492
Remote Similarity	0.5872	NPC122542
Remote Similarity	0.5815	NPC469428
Remote Similarity	0.5787	NPC314573
Remote Similarity	0.5763	NPC168750
Remote Similarity	0.5762	NPC80596
Remote Similarity	0.5759	NPC474409
Remote Similarity	0.5759	NPC73280
Remote Similarity	0.5755	NPC128084
Remote Similarity	0.5747	NPC166667
Remote Similarity	0.5731	NPC313466
Remote Similarity	0.5729	NPC110741
Remote Similarity	0.5714	NPC197045
Remote Similarity	0.5714	NPC476475
Remote Similarity	0.5707	NPC150308
Remote Similarity	0.5684	NPC44161
Remote Similarity	0.5682	NPC204156
Remote Similarity	0.5674	NPC142901
Remote Similarity	0.5673	NPC474091
Remote Similarity	0.565	NPC18890
Remote Similarity	0.5649	NPC474430
Remote Similarity	0.5641	NPC72980
Remote Similarity	0.564	NPC475735
Remote Similarity	0.5617	NPC222982
Remote Similarity	0.5602	NPC1527
Remote Similarity	0.56	NPC159589

Drug Structure

NPD935 OpenBabel08201723592D 24 25 0 0 0 0 0 0 0 0999 V2000 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 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 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 2.5981 3.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 4 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 15 2 3 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 17 21 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000917
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3854666
ChEBI
CAS Number

Drug Properties

Molecular Weight	350.99
ALogP	1.0141
MLogP	2.01
XLogP	4.65
HDA	3
HBD	3
Rotatable Bonds	8
TPSA	107.99
RO5 Violation	0