ID: ALA4284315

Max Phase: Preclinical

Molecular Formula: C25H18ClNO5

Molecular Weight: 447.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1)Nc1ccc2c(c1)COC2=O

Standard InChI:  InChI=1S/C25H18ClNO5/c26-19-6-1-16(2-7-19)3-12-23(28)17-4-9-21(10-5-17)31-15-24(29)27-20-8-11-22-18(13-20)14-32-25(22)30/h1-13H,14-15H2,(H,27,29)/b12-3+

Standard InChI Key:  YQCAUWWNARBEHI-KGVSQERTSA-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: 447.87

Molecular Weight (Monoisotopic): 447.0874

AlogP: 4.92

#Rotatable Bonds: 7

Polar Surface Area: 81.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.17

CX Basic pKa:

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: -0.81

References

1. Shah CP, Kharkar PS..  (2018)  Discovery of novel human inosine 5'-monophosphate dehydrogenase 2 (hIMPDH2) inhibitors as potential anticancer agents.,  158  [PMID:30223117] [10.1016/j.ejmech.2018.09.016]

Source

Source(1):

• Scientific Literature