ID: ALA399413

Max Phase: Preclinical

Molecular Formula: C14H17BrN2O8

Molecular Weight: 421.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(/C=C/Br)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C14H17BrN2O8/c1-23-6-9(19)25-11-10(20)8(5-18)24-13(11)17-4-7(2-3-15)12(21)16-14(17)22/h2-4,8,10-11,13,18,20H,5-6H2,1H3,(H,16,21,22)/b3-2+/t8-,10-,11+,13-/m1/s1

Standard InChI Key:  NNONZLUPBQRBKD-FSKYWUMTSA-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: 421.20

Molecular Weight (Monoisotopic): 420.0168

AlogP: -1.29

#Rotatable Bonds: 6

Polar Surface Area: 140.08

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.74

CX Basic pKa:

CX LogP: -1.13

CX LogD: -1.13

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: 1.08

References

1. Manfredini S, Baraldi PG, Durini E, Porcu L, Angusti A, Vertuani S, Solaroli N, De Clercq E, Karlsson A, Balzarini J..  (2001)  Design, synthesis and enzymatic activity of highly selective human mitochondrial thymidine kinase inhibitors.,  11  (10): [PMID:11392548] [10.1016/s0960-894x(01)00207-4]

2. Ciliberti N, Manfredini S, Angusti A, Durini E, Solaroli N, Vertuani S, Buzzoni L, Bonache MC, Ben-Shalom E, Karlsson A, Saada A, Balzarini J..  (2007)  Novel selective human mitochondrial kinase inhibitors: design, synthesis and enzymatic activity.,  15  (8): [PMID:17324575] [10.1016/j.bmc.2007.01.049]

Source

Source(1):

• Scientific Literature