ID: ALA241793

Max Phase: Preclinical

Molecular Formula: C18H27N5O6

Molecular Weight: 409.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H27N5O6/c1-2-3-4-5-6-7-11(25)29-14-13(26)10(8-24)28-17(14)23-9-20-12-15(23)21-18(19)22-16(12)27/h9-10,13-14,17,24,26H,2-8H2,1H3,(H3,19,21,22,27)/t10-,13-,14+,17-/m1/s1

Standard InChI Key:  APHMYBFHRYMEFE-MJRMRKOOSA-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: 409.44

Molecular Weight (Monoisotopic): 409.1961

AlogP: 0.22

#Rotatable Bonds: 9

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: 0.66

CX LogD: 0.66

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: 1.19

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