NPASS drugs

Drug Information

Drug ID:	NPD6223
Drug Name:
Molecular Formula:	C25H26FN3O2
Canonical SMILES:	COc1cc(ccc1n1cnc(c1)C)/C=C/1CCCN(C1=O)[C@H](c1ccc(cc1)F)C
Standard InCHI:	InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
Standard InCHIKey:	PUOAETJYKQITMO-LANLRWRYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6223

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	487
0.1-0.2	3474
0.2-0.3	9189
0.3-0.4	10435
0.4-0.5	4474
0.5-0.6	2099
0.6-0.7	676
0.7-0.8	56
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	0.7931	NPC30540
Intermediate Similarity	0.789	NPC287208
Intermediate Similarity	0.7647	NPC82548
Intermediate Similarity	0.7623	NPC242923
Intermediate Similarity	0.7621	NPC308906
Intermediate Similarity	0.7468	NPC257851
Intermediate Similarity	0.7466	NPC245816
Intermediate Similarity	0.7466	NPC476138
Intermediate Similarity	0.7455	NPC174758
Intermediate Similarity	0.7454	NPC198673

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Drug Structure

NPD6223 OpenBabel08211709092D 31 34 0 0 1 0 0 0 0 0999 V2000 7.5516 3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 1.0000 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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 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 -0.8660 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 1.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 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 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 21 1 0 0 0 0 6 11 2 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 2 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 29 1 0 0 0 0 13 19 1 0 0 0 0 13 21 2 0 0 0 0 14 19 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 27 2 0 0 0 0 16 28 1 0 0 0 0 17 27 1 0 0 0 0 18 2 1 6 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000107
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11560787
ChEBI
CAS Number

Drug Properties

Molecular Weight	419.20
ALogP	0.3049
MLogP	3.55
XLogP	5.142
HDA	4
HBD	0
Rotatable Bonds	9
TPSA	46.84
RO5 Violation	1