NPASS drugs

Drug Information

Drug ID:	NPD6288
Drug Name:
Molecular Formula:	C25H30ClFN6O2
Canonical SMILES:	CN(CCN1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc2c([nH]1)cnc(c2)Cl)Cc1ccc(cc1)F)C
Standard InCHI:	InChI=1S/C25H30ClFN6O2/c1-31(2)7-8-32-9-11-33(12-10-32)25(35)21(13-17-3-5-19(27)6-4-17)30-24(34)20-14-18-15-23(26)28-16-22(18)29-20/h3-6,14-16,21,29H,7-13H2,1-2H3,(H,30,34)/t21-/m0/s1
Standard InCHIKey:	RDFYSUFNGGYNSK-NRFANRHFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6288

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	501
0.1-0.2	5677
0.2-0.3	14238
0.3-0.4	6740
0.4-0.5	1408
0.5-0.6	1339
0.6-0.7	823
0.7-0.8	160
0.8-0.85	4
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	0.8418	NPC317701
Intermediate Similarity	0.8177	NPC324091
Intermediate Similarity	0.8063	NPC133003
Intermediate Similarity	0.8	NPC191415
Intermediate Similarity	0.7917	NPC477003
Intermediate Similarity	0.7872	NPC161861
Intermediate Similarity	0.7868	NPC326422
Intermediate Similarity	0.7865	NPC102755
Intermediate Similarity	0.7857	NPC476460
Intermediate Similarity	0.7789	NPC102592

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Drug Structure

NPD6288 OpenBabel08211709092D 37 40 0 0 1 0 0 0 0 0999 V2000 10.0109 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 -2.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1449 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1449 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 0.2079 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 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -3.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 0.2024 0.0000 C 0 0 1 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 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -4.2976 0.0000 F 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 2.1691 1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0109 3.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 0.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 -1.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 2.5873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 1.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 5 1 0 0 0 0 3 17 2 0 0 0 0 4 6 2 0 0 0 0 4 17 1 0 0 0 0 5 19 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 15 23 2 0 0 0 0 16 22 1 0 0 0 0 16 28 2 0 0 0 0 18 22 2 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 21 13 1 6 0 0 0 21 25 1 0 0 0 0 21 30 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 24 30 1 0 0 0 0 24 34 2 0 0 0 0 25 33 1 0 0 0 0 25 35 2 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000202
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56603686
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.21
ALogP	-0.4707
MLogP	3.11
XLogP	2.244
HDA	8
HBD	2
Rotatable Bonds	14
TPSA	84.57
RO5 Violation	0