ID: ALA2296593

Max Phase: Preclinical

Molecular Formula: C12H18Cl2N2O

Molecular Weight: 277.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1C=CCC(C(=O)N(CCCl)CCCl)=C1

Standard InChI:  InChI=1S/C12H18Cl2N2O/c1-2-15-7-3-4-11(10-15)12(17)16(8-5-13)9-6-14/h3,7,10H,2,4-6,8-9H2,1H3

Standard InChI Key:  LLZQXAQDDAHQSL-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: 277.19

Molecular Weight (Monoisotopic): 276.0796

AlogP: 2.42

#Rotatable Bonds: 6

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: 0.23

CX LogP: 1.83

CX LogD: 1.83

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.70

Np Likeness Score: -0.39

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