N-(3alpha-Hydroxy-5beta-cholan-24-oyl)-gamma-aminobutanoic acid

ID: ALA4092329

PubChem CID: 137653935

Max Phase: Preclinical

Molecular Formula: C28H47NO4

Molecular Weight: 461.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)NCCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C28H47NO4/c1-18(6-11-25(31)29-16-4-5-26(32)33)22-9-10-23-21-8-7-19-17-20(30)12-14-27(19,2)24(21)13-15-28(22,23)3/h18-24,30H,4-17H2,1-3H3,(H,29,31)(H,32,33)/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1

Standard InChI Key:  OQXPELKQNWQUKY-CUYCEIPOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4092329

   ---

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: 461.69

Molecular Weight (Monoisotopic): 461.3505

AlogP: 5.40

#Rotatable Bonds: 8

Polar Surface Area: 86.63

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.30

CX Basic pKa: ┄

CX LogP: 4.44

CX LogD: 1.48

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: 1.66

References

1. Incerti M, Russo S, Callegari D, Pala D, Giorgio C, Zanotti I, Barocelli E, Vicini P, Vacondio F, Rivara S, Castelli R, Tognolini M, Lodola A..  (2017)  Metadynamics for Perspective Drug Design: Computationally Driven Synthesis of New Protein-Protein Interaction Inhibitors Targeting the EphA2 Receptor.,  60  (2): [PMID:28005388] [10.1021/acs.jmedchem.6b01642]

Source

Source(1):

• Scientific Literature