ID: ALA400618

Max Phase: Preclinical

Molecular Formula: C21H31BrN2O7

Molecular Weight: 503.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCC(=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/C21H31BrN2O7/c1-2-3-4-5-6-7-8-9-16(26)31-18-17(27)15(13-25)30-20(18)24-12-14(10-11-22)19(28)23-21(24)29/h10-12,15,17-18,20,25,27H,2-9,13H2,1H3,(H,23,28,29)/b11-10+/t15-,17-,18+,20-/m1/s1

Standard InChI Key:  UJLLAVMKZANACG-PWRIRTTLSA-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: 503.39

Molecular Weight (Monoisotopic): 502.1315

AlogP: 2.21

#Rotatable Bonds: 12

Polar Surface Area: 130.85

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.74

CX Basic pKa:

CX LogP: 2.86

CX LogD: 2.85

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: 1.15

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