Bis-(2-chloro-ethyl)-(7-nitro-2-oxo-3,4-dihydro-2H-2lambda5-benzo[e][1,3,2]oxazaphosphinin-2-yl)-amine

ID: ALA4518887

Chembl Id: CHEMBL4518887

PubChem CID: 11739690

Max Phase: Preclinical

Molecular Formula: C11H14Cl2N3O4P

Molecular Weight: 354.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc2c(c1)OP(=O)(N(CCCl)CCCl)NC2

Standard InChI:  InChI=1S/C11H14Cl2N3O4P/c12-3-5-15(6-4-13)21(19)14-8-9-1-2-10(16(17)18)7-11(9)20-21/h1-2,7H,3-6,8H2,(H,14,19)

Standard InChI Key:  VCFGMPGUEHWHHP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4518887

   7-Nitro-2-[bis(2-chloroethyl)amino]-1,3,2-benzoxazaphosphorinane-2-oxide

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

Calculated Properties

Molecular Weight: 354.13

Molecular Weight (Monoisotopic): 353.0099

AlogP: 2.96

#Rotatable Bonds: 6

Polar Surface Area: 84.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.63

CX Basic pKa: ┄

CX LogP: 1.56

CX LogD: 1.56

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.37

Np Likeness Score: -0.63

References

1. Nepali K, Lee HY, Liou JP..  (2019)  Nitro-Group-Containing Drugs.,  62  (6): [PMID:30295477] [10.1021/acs.jmedchem.8b00147]

Source

Source(1):

• Scientific Literature