ID: ALA1546008

Max Phase: Preclinical

Molecular Formula: C25H21N3O5

Molecular Weight: 443.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CNC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C25H21N3O5/c29-22(30)16-26-23(31)19-11-13-20(14-12-19)27-25(33)21(15-17-7-3-1-4-8-17)28-24(32)18-9-5-2-6-10-18/h1-15H,16H2,(H,26,31)(H,27,33)(H,28,32)(H,29,30)/b21-15-

Standard InChI Key:  WNUATWWWJHSRCU-QNGOZBTKSA-N

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

Properties

Molecular Weight: 443.46

Molecular Weight (Monoisotopic): 443.1481

AlogP: 2.91

#Rotatable Bonds: 8

Polar Surface Area: 124.60

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.38

CX Basic pKa:

CX LogP: 2.64

CX LogD: -0.77

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.01

References

1. PubChem BioAssay data set, 

2. Bhusal RP, Patel K, Kwai BXC, Swartjes A, Bashiri G, Reynisson J, Sperry J, Leung IKH..  (2017)  Development of NMR and thermal shift assays for the evaluation of Mycobacterium tuberculosis isocitrate lyase inhibitors.,  8  (11): [PMID:30108733] [10.1039/C7MD00456G]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays