ID: ALA401029

Max Phase: Preclinical

Molecular Formula: C15H21N5O6

Molecular Weight: 367.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21

Standard InChI:  InChI=1S/C15H21N5O6/c1-2-3-4-8(22)26-11-10(23)7(5-21)25-14(11)20-6-17-9-12(20)18-15(16)19-13(9)24/h6-7,10-11,14,21,23H,2-5H2,1H3,(H3,16,18,19,24)/t7-,10-,11+,14-/m1/s1

Standard InChI Key:  FAIFRMCSORLUML-BKWHQTBESA-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: 367.36

Molecular Weight (Monoisotopic): 367.1492

AlogP: -0.95

#Rotatable Bonds: 6

Polar Surface Area: 165.58

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.16

CX Basic pKa: 0.52

CX LogP: -0.68

CX LogD: -0.68

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.47

Np Likeness Score: 1.21

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