ID: ALA2296595

Max Phase: Preclinical

Molecular Formula: C17H20Cl2N2O

Molecular Weight: 339.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(C1=CN(Cc2ccccc2)C=CC1)N(CCCl)CCCl

Standard InChI:  InChI=1S/C17H20Cl2N2O/c18-8-11-21(12-9-19)17(22)16-7-4-10-20(14-16)13-15-5-2-1-3-6-15/h1-6,10,14H,7-9,11-13H2

Standard InChI Key:  LVVYFOPQOCVXAJ-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: 339.27

Molecular Weight (Monoisotopic): 338.0953

AlogP: 3.60

#Rotatable Bonds: 7

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.17

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -0.51

References

1. Singh RK, Prasad DN, Bhardwaj TR.  (2013)  Synthesis in vitro/in vivo evaluation and in silico physicochemical study of prodrug approach for brain targeting of alkylating agent,  22  (11): [10.1007/s00044-013-0537-0]

Source

Source(1):

• Scientific Literature