NPASS drugs

Drug Information

Drug ID:	NPD9650
Drug Name:	Evofosfamide
Molecular Formula:	C9H16Br2N5O4P
Canonical SMILES:	BrCCNP(=O)(NCCBr)OCc1cnc(n1C)N(=O)=O
Standard InCHI:	InChI=1S/C9H16Br2N5O4P/c1-15-8(6-12-9(15)16(17)18)7-20-21(19,13-4-2-10)14-5-3-11/h6H,2-5,7H2,1H3,(H2,13,14,19)
Standard InCHIKey:	UGJWRPJDTDGERK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9650

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	745
0.1-0.2	25248
0.2-0.3	3141
0.3-0.4	1448
0.4-0.5	174
0.5-0.6	108
0.6-0.7	26
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	0.6772	NPC187191
Remote Similarity	0.6772	NPC326248
Remote Similarity	0.664	NPC9639
Remote Similarity	0.6593	NPC327613
Remote Similarity	0.6439	NPC155498
Remote Similarity	0.635	NPC313547
Remote Similarity	0.6308	NPC332382
Remote Similarity	0.6304	NPC63433
Remote Similarity	0.6291	NPC30326
Remote Similarity	0.6288	NPC111132
Remote Similarity	0.625	NPC210947
Remote Similarity	0.6241	NPC327579
Remote Similarity	0.6212	NPC273327
Remote Similarity	0.6169	NPC186619
Remote Similarity	0.6154	NPC317746
Remote Similarity	0.6115	NPC232408
Remote Similarity	0.6115	NPC64705
Remote Similarity	0.609	NPC318590
Remote Similarity	0.609	NPC251233
Remote Similarity	0.609	NPC211820
Remote Similarity	0.6074	NPC119133
Remote Similarity	0.6061	NPC293163
Remote Similarity	0.6054	NPC180462
Remote Similarity	0.6051	NPC274384
Remote Similarity	0.6051	NPC89147
Remote Similarity	0.6051	NPC177169
Remote Similarity	0.5987	NPC126634
Remote Similarity	0.5935	NPC470139
Remote Similarity	0.5929	NPC41958
Remote Similarity	0.5926	NPC59314
Remote Similarity	0.5918	NPC15566
Remote Similarity	0.5894	NPC25465
Remote Similarity	0.5874	NPC240084
Remote Similarity	0.5873	NPC190949
Remote Similarity	0.5844	NPC470140
Remote Similarity	0.5823	NPC315642
Remote Similarity	0.5823	NPC74306
Remote Similarity	0.5809	NPC10466
Remote Similarity	0.5796	NPC286696
Remote Similarity	0.5796	NPC185903
Remote Similarity	0.5779	NPC262926
Remote Similarity	0.5742	NPC61198
Remote Similarity	0.5724	NPC243319
Remote Similarity	0.5686	NPC235501
Remote Similarity	0.5629	NPC60537
Remote Similarity	0.5617	NPC327477
Remote Similarity	0.5614	NPC14590
Remote Similarity	0.5605	NPC18223
Remote Similarity	0.5605	NPC237812
Remote Similarity	0.5602	NPC321814

Drug Structure

NPD9650 OpenBabel08211713452D 23 23 0 0 0 0 0 0 0 0999 V2000 2.7788 -2.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 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 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -1.9538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 -1.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7433 -2.9483 0.0000 O 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 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 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002271
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11984561
ChEBI
CAS Number

Drug Properties

Molecular Weight	446.93
ALogP	1.4251
MLogP	1.13
XLogP	1.497
HDA	6
HBD	2
Rotatable Bonds	14
TPSA	121.13
RO5 Violation	0