NPASS drugs

Drug Information

Drug ID:	NPD5924
Drug Name:	RP-66364
Molecular Formula:	C24H27N5O3
Canonical SMILES:	COc1ccc(cc1)c1oc(nc1c1ccc(cc1)OC)CCCCCCc1n[nH]nn1
Standard InCHI:	InChI=1S/C24H27N5O3/c1-30-19-13-9-17(10-14-19)23-24(18-11-15-20(31-2)16-12-18)32-22(25-23)8-6-4-3-5-7-21-26-28-29-27-21/h9-16H,3-8H2,1-2H3,(H,26,27,28,29)
Standard InCHIKey:	ROBVVNMLFGDLIT-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5924

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	435
0.1-0.2	2630
0.2-0.3	9700
0.3-0.4	3059
0.4-0.5	11626
0.5-0.6	2890
0.6-0.7	522
0.7-0.8	28
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7436	NPC196718
Intermediate Similarity	0.7419	NPC230683
Intermediate Similarity	0.7411	NPC146418
Intermediate Similarity	0.7362	NPC102593
Intermediate Similarity	0.7339	NPC185197
Intermediate Similarity	0.7314	NPC72715
Intermediate Similarity	0.7261	NPC298436
Intermediate Similarity	0.7225	NPC38237
Intermediate Similarity	0.7217	NPC131885
Intermediate Similarity	0.7191	NPC140296

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Drug Structure

NPD5924 OpenBabel08211708292D 33 36 0 0 0 0 0 0 0 0999 V2000 9.7218 3.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0518 -3.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 3.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 2.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 2.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 1.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 3.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1237 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9813 0.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8223 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1237 3.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9897 2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7245 -0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5655 -1.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9897 3.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5165 -1.4744 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 3.8090 1.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3916 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 1.9342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 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 8.8557 3.5275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2597 -2.1436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 0.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 32 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005492
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	433.21
ALogP	-2.4061
MLogP	3.22
XLogP	6.629
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	98.95
RO5 Violation	2