ID: ALA4558192

Max Phase: Preclinical

Molecular Formula: C16H23BCl2N2O4

Molecular Weight: 389.09

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)OB(c2ccc(N(CCCl)CCCl)c([N+](=O)[O-])c2)OC1(C)C

Standard InChI:  InChI=1S/C16H23BCl2N2O4/c1-15(2)16(3,4)25-17(24-15)12-5-6-13(14(11-12)21(22)23)20(9-7-18)10-8-19/h5-6,11H,7-10H2,1-4H3

Standard InChI Key:  OUOVBHRJRHRMFJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 389.09

Molecular Weight (Monoisotopic): 388.1128

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Chen W, Fan H, Balakrishnan K, Wang Y, Sun H, Fan Y, Gandhi V, Arnold LA, Peng X..  (2018)  Discovery and Optimization of Novel Hydrogen Peroxide Activated Aromatic Nitrogen Mustard Derivatives as Highly Potent Anticancer Agents.,  61  (20): [PMID:30247905] [10.1021/acs.jmedchem.8b00559]

Source

Source(1):

• Scientific Literature