NPASS drugs

Drug Information

Drug ID:	NPD6790
Drug Name:	SCIO-323
Molecular Formula:	C27H30FN3O4
Canonical SMILES:	COc1cc2n(C)cc(c2cc1C(=O)N1CCC(CC1)Cc1ccc(cc1)F)C(=O)C(=O)N(C)C
Standard InCHI:	InChI=1S/C27H30FN3O4/c1-29(2)27(34)25(32)22-16-30(3)23-15-24(35-4)21(14-20(22)23)26(33)31-11-9-18(10-12-31)13-17-5-7-19(28)8-6-17/h5-8,14-16,18H,9-13H2,1-4H3
Standard InCHIKey:	JBNWDYGOTHQHOZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6790

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	484
0.1-0.2	2499
0.2-0.3	9476
0.3-0.4	3830
0.4-0.5	10514
0.5-0.6	2527
0.6-0.7	1273
0.7-0.8	277
0.8-0.85	10
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	0.819	NPC101350
Intermediate Similarity	0.8147	NPC235685
Intermediate Similarity	0.8142	NPC122436
Intermediate Similarity	0.8067	NPC270515
Intermediate Similarity	0.8045	NPC174758
Intermediate Similarity	0.8036	NPC169402
Intermediate Similarity	0.8035	NPC74575
Intermediate Similarity	0.8018	NPC310211
Intermediate Similarity	0.8018	NPC308137
Intermediate Similarity	0.8009	NPC470020

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Drug Structure

NPD6790 OpenBabel08211710072D 35 38 0 0 0 0 0 0 0 0999 V2000 -0.1141 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6713 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6713 -2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -2.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 -1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -3.8309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 -2.7111 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 -4.2072 1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -1.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 3.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -3.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 3.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 35 1 0 0 0 0 5 7 1 0 0 0 0 5 17 2 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 31 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 23 30 1 0 0 0 0 24 35 1 0 0 0 0 25 27 1 0 0 0 0 25 32 2 0 0 0 0 26 31 1 0 0 0 0 26 33 2 0 0 0 0 27 29 1 0 0 0 0 27 34 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002432
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	479.22
ALogP	-1.3231
MLogP	3.55
XLogP	3.778
HDA	6
HBD	0
Rotatable Bonds	13
TPSA	71.85
RO5 Violation	0