NPASS drugs

Drug Information

Drug ID:	NPD3319
Drug Name:	Rucaparib Phosphate
Molecular Formula:	C19H18FN3O.H3O4P
Canonical SMILES:	OP(=O)(O)O.CNCc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F
Standard InCHI:	InChI=1S/C19H18FN3O.H3O4P/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-5(2,3)4/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);(H3,1,2,3,4)
Standard InCHIKey:	FCCGJTKEKXUBFZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3319

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	443
0.1-0.2	3055
0.2-0.3	11926
0.3-0.4	11089
0.4-0.5	1821
0.5-0.6	1366
0.6-0.7	912
0.7-0.8	268
0.8-0.85	9
0.85-0.9	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8514	NPC470205
Intermediate Similarity	0.8418	NPC133003
Intermediate Similarity	0.8232	NPC324091
Intermediate Similarity	0.8187	NPC476460
Intermediate Similarity	0.8156	NPC477003
Intermediate Similarity	0.8068	NPC293216
Intermediate Similarity	0.8066	NPC135601
Intermediate Similarity	0.8066	NPC141612
Intermediate Similarity	0.8066	NPC17273
Intermediate Similarity	0.8059	NPC76982

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Drug Structure

NPD3319 OpenBabel08211703112D 35 37 0 0 0 0 0 0 0 0999 V2000 8.7177 -4.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9403 -2.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1228 -4.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8509 -1.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3114 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 -3.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2199 -4.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5352 -3.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5328 -3.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 -3.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -4.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8509 -2.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -2.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 -4.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 -3.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5253 -3.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -1.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -4.9045 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1277 -3.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 -1.4148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0213 -4.3391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 -1.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 -7.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -6.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 -7.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -8.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -7.6778 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.1302 -3.7549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 -0.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 -5.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 -8.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 -6.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -8.5154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 22 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 25 29 1 0 0 0 0 25 33 1 0 0 0 0 26 29 1 0 0 0 0 26 34 1 0 0 0 0 27 29 1 0 0 0 0 27 35 1 0 0 0 0 28 29 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	323.14
ALogP	-0.6148
MLogP	3
XLogP	2.714
HDA	4
HBD	3
Rotatable Bonds	5
TPSA	56.92
RO5 Violation	0