N2-octanoyl-9-(2'-O-octanoyl-beta-D-arabinofuranosyl)guanine

ID: ALA241166

Chembl Id: CHEMBL241166

PubChem CID: 136118007

Max Phase: Preclinical

Molecular Formula: C26H41N5O7

Molecular Weight: 535.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CCCCCCC)c(=O)[nH]1

Standard InChI:  InChI=1S/C26H41N5O7/c1-3-5-7-9-11-13-18(33)28-26-29-23-20(24(36)30-26)27-16-31(23)25-22(21(35)17(15-32)37-25)38-19(34)14-12-10-8-6-4-2/h16-17,21-22,25,32,35H,3-15H2,1-2H3,(H2,28,29,30,33,36)/t17-,21-,22+,25-/m1/s1

Standard InChI Key:  YACNZCYULMFHME-SQTZCGGWSA-N

Alternative Forms

1. Parent:

   

   ALA241166

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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

Calculated Properties

Molecular Weight: 535.64

Molecular Weight (Monoisotopic): 535.3006

AlogP: 2.94

#Rotatable Bonds: 16

Polar Surface Area: 168.66

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.03

CX Basic pKa: 0.43

CX LogP: 3.51

CX LogD: 3.50

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: 0.55

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