ID: ALA2425584

Max Phase: Preclinical

Molecular Formula: C22H18Cl2N2O3

Molecular Weight: 429.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1)c1cc(Cl)ccc1O

Standard InChI:  InChI=1S/C22H18Cl2N2O3/c23-15-6-9-17(10-7-15)25-22(29)19(12-14-4-2-1-3-5-14)26-21(28)18-13-16(24)8-11-20(18)27/h1-11,13,19,27H,12H2,(H,25,29)(H,26,28)/t19-/m1/s1

Standard InChI Key:  VDXPOMCEKWAGSX-LJQANCHMSA-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: 429.30

Molecular Weight (Monoisotopic): 428.0694

AlogP: 4.68

#Rotatable Bonds: 6

Polar Surface Area: 78.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.66

CX Basic pKa:

CX LogP: 5.74

CX LogD: 5.55

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -0.92

References

1. Imramovský A, Jorda R, Pauk K, Rezníčková E, Dušek J, Hanusek J, Kryštof V..  (2013)  Substituted 2-hydroxy-N-(arylalkyl)benzamides induce apoptosis in cancer cell lines.,  68  [PMID:23981532] [10.1016/j.ejmech.2013.08.009]

Source

Source(1):

• Scientific Literature