ID: ALA3793960

Max Phase: Preclinical

Molecular Formula: C16H15Cl2NO4

Molecular Weight: 356.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O

Standard InChI:  InChI=1S/C16H15Cl2NO4/c1-2-23-16(22)12-4-3-11(7-14(12)20)19-8-9-5-10(17)6-13(18)15(9)21/h3-7,19-21H,2,8H2,1H3

Standard InChI Key:  BOTHKDMSQDQEKD-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: 356.20

Molecular Weight (Monoisotopic): 355.0378

AlogP: 4.19

#Rotatable Bonds: 5

Polar Surface Area: 78.79

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.15

CX Basic pKa: 1.95

CX LogP: 4.78

CX LogD: 4.34

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.70

Np Likeness Score: -0.80

References

1. Chen D, Zhao T, Ni K, Dai P, Yang L, Xu Y, Li F..  (2016)  Metabolic investigation on ZL006 for the discovery of a potent prodrug for the treatment of cerebral ischemia.,  26  (9): [PMID:27025341] [10.1016/j.bmcl.2016.03.074]

Source

Source(1):

• Scientific Literature