6-chloro-N-(4-(4-(cyclopropyl(hydroxy)methylene)-1-(4-fluorobenzyl)-3,5-dioxopyrrolidin-2-yl)butyl)nicotinamide

ID: ALA485703

Chembl Id: CHEMBL485703

Max Phase: Preclinical

Molecular Formula: C25H25ClFN3O4

Molecular Weight: 485.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCCCC1C(=O)/C(=C(\O)C2CC2)C(=O)N1Cc1ccc(F)cc1)c1ccc(Cl)nc1

Standard InChI:  InChI=1S/C25H25ClFN3O4/c26-20-11-8-17(13-29-20)24(33)28-12-2-1-3-19-23(32)21(22(31)16-6-7-16)25(34)30(19)14-15-4-9-18(27)10-5-15/h4-5,8-11,13,16,19,31H,1-3,6-7,12,14H2,(H,28,33)/b22-21+

Standard InChI Key:  BFHFVWLDHHXCNL-QURGRASLSA-N

Alternative Forms

1. Parent:

   

   ALA485703

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 485.94

Molecular Weight (Monoisotopic): 485.1518

AlogP: 3.98

#Rotatable Bonds: 9

Polar Surface Area: 99.60

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.54

CX Basic pKa: 0.13

CX LogP: 3.28

CX LogD: 0.51

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.18

Np Likeness Score: -0.84

References

1. Lindell SD, Pattenden LC, Shannon J..  (2009)  Combinatorial chemistry in the agrosciences.,  17  (12): [PMID:19349185] [10.1016/j.bmc.2009.03.027]

Source

Source(1):

• Scientific Literature