ID: ALA3276381

Max Phase: Preclinical

Molecular Formula: C14H17Br2NO4

Molecular Weight: 423.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCNC(=O)OCc1ccccc1)OC(Br)CBr

Standard InChI:  InChI=1S/C14H17Br2NO4/c15-9-12(16)21-13(18)7-4-8-17-14(19)20-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,19)

Standard InChI Key:  KAMAQVPHKJVWFR-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: 423.10

Molecular Weight (Monoisotopic): 420.9524

AlogP: 3.35

#Rotatable Bonds: 8

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.40

Np Likeness Score: -0.39

References

1. Loeffler LJ, Sajadi Z, Hall IH..  (1977)  Antineoplastic agents. 2. Structure-activity studies on N-protected vinyl, 1,2-dibromoethyl, and cyanomethyl esters of several amino acids.,  20  (12): [PMID:592323] [10.1021/jm00222a009]

Source

Source(1):

• Scientific Literature