ID: ALA3276024

Max Phase: Preclinical

Molecular Formula: C16H21Br2NO4

Molecular Weight: 451.15

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H21Br2NO4/c1-11(2)8-13(15(20)23-14(18)9-17)19-16(21)22-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,19,21)/t13-,14?/m0/s1

Standard InChI Key:  MWBCSJGUOPXLDB-LSLKUGRBSA-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: 451.15

Molecular Weight (Monoisotopic): 448.9837

AlogP: 3.99

#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: 12.95

CX Basic pKa:

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.48

Np Likeness Score: -0.17

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