ID: ALA2216769

Max Phase: Preclinical

Molecular Formula: C35H58N7O20P3S

Molecular Weight: 1021.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC[C@H]1OC(=O)C(CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)cnnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@@H]1C(=O)O

Standard InChI:  InChI=1S/C35H58N7O20P3S/c1-4-5-6-7-8-9-10-22-25(33(47)48)20(34(49)60-22)17-66-14-13-37-24(43)11-12-38-31(46)29(45)35(2,3)18-58-65(55,56)62-64(53,54)57-16-23-28(61-63(50,51)52)27(44)32(59-23)42-19-39-26-21(36)15-40-41-30(26)42/h15,19-20,22-23,25,27-29,32,44-45H,4-14,16-18H2,1-3H3,(H2,36,41)(H,37,43)(H,38,46)(H,47,48)(H,53,54)(H,55,56)(H2,50,51,52)/t20?,22-,23-,25+,27-,28-,29+,32-/m1/s1

Standard InChI Key:  KJCWZYMTALPXIS-UWDQSFQDSA-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: 1021.87

Molecular Weight (Monoisotopic): 1021.2670

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Ceccarelli SM, Chomienne O, Gubler M, Arduini A..  (2011)  Carnitine palmitoyltransferase (CPT) modulators: a medicinal chemistry perspective on 35 years of research.,  54  (9): [PMID:21504156] [10.1021/jm100809g]

Source

Source(1):

• Scientific Literature