ID: ALA401439

Max Phase: Preclinical

Molecular Formula: C20H33N3O6

Molecular Weight: 411.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCC(=O)N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C20H33N3O6/c1-3-4-5-6-7-8-9-10-15(25)21-16-17(26)14(12-24)29-19(16)23-11-13(2)18(27)22-20(23)28/h11,14,16-17,19,24,26H,3-10,12H2,1-2H3,(H,21,25)(H,22,27,28)/t14-,16+,17-,19-/m1/s1

Standard InChI Key:  BNQBARJQAVAVPK-NOCIGQNYSA-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: 411.50

Molecular Weight (Monoisotopic): 411.2369

AlogP: 0.72

#Rotatable Bonds: 11

Polar Surface Area: 133.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: 1.50

CX LogD: 1.50

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: 0.46

References

1. 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