ID: ALA4086789

Max Phase: Preclinical

Molecular Formula: C28H37F3N2O2

Molecular Weight: 490.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)CC(C)(C)c1ccc(OCC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1

Standard InChI:  InChI=1S/C28H37F3N2O2/c1-26(2,3)20-27(4,5)22-10-12-24(13-11-22)35-19-25(34)33-16-14-32(15-17-33)18-21-6-8-23(9-7-21)28(29,30)31/h6-13H,14-20H2,1-5H3

Standard InChI Key:  CRZVLUCELMROJU-UHFFFAOYSA-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: 490.61

Molecular Weight (Monoisotopic): 490.2807

AlogP: 6.14

#Rotatable Bonds: 7

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.56

CX LogP: 6.40

CX LogD: 6.35

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -1.40

References

1. Naik R, Ban HS, Jang K, Kim I, Xu X, Harmalkar D, Shin SA, Kim M, Kim BK, Park J, Ku B, Oh S, Won M, Lee K..  (2017)  Methyl 3-(3-(4-(2,4,4-Trimethylpentan-2-yl)phenoxy)-propanamido)benzoate as a Novel and Dual Malate Dehydrogenase (MDH) 1/2 Inhibitor Targeting Cancer Metabolism.,  60  (20): [PMID:28991459] [10.1021/acs.jmedchem.7b01231]

Source

Source(1):

• Scientific Literature