ID: ALA3276001

Max Phase: Preclinical

Molecular Formula: C19H19Br2NO4

Molecular Weight: 485.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@H](Cc1ccccc1)C(=O)OC(Br)CBr)OCc1ccccc1

Standard InChI:  InChI=1S/C19H19Br2NO4/c20-12-17(21)26-18(23)16(11-14-7-3-1-4-8-14)22-19(24)25-13-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,22,24)/t16-,17?/m1/s1

Standard InChI Key:  MKSYZNVUGBAASI-TZHYSIJRSA-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: 485.17

Molecular Weight (Monoisotopic): 482.9681

AlogP: 4.18

#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: 12.91

CX Basic pKa:

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: -0.16

References

1. Loeffler LJ, Sajadi Z, Hall IH..  (1977)  Antineoplastic agents. 1. N-Protected vinyl, 1,2-dihaloethyl, and cyanomethyl esters of phenylalanine.,  20  (12): [PMID:592322] [10.1021/jm00222a008]

Source

Source(1):

• Scientific Literature