7a-Aza-3alpha-hydroxy-7a-homotetrazolo[5',1':7,7a]-5beta-cholan-24-oic acid

ID: ALA5278494

Chembl Id: CHEMBL5278494

Max Phase: Preclinical

Molecular Formula: C24H38N4O3

Molecular Weight: 430.59

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1Cc1nnnn13

Standard InChI:  InChI=1S/C24H38N4O3/c1-14(4-7-21(30)31)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(29)12-15(23)13-20-25-26-27-28(20)22/h14-19,22,29H,4-13H2,1-3H3,(H,30,31)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1

Standard InChI Key:  CXUFIWSNWUZTDP-AURDAFMXSA-N

Alternative Forms

1. Parent:

   

   ALA5278494

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 430.59

Molecular Weight (Monoisotopic): 430.2944

AlogP: 3.88

#Rotatable Bonds: 4

Polar Surface Area: 101.13

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.41

CX Basic pKa: ┄

CX LogP: 3.31

CX LogD: 0.43

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.75

Np Likeness Score: 1.14

References

1. Marinović MA, Bekić SS, Kugler M, Brynda J, Škerlová J, Škorić DĐ, Řezáčová P, Petri ET, Ćelić AS..  (2023)  X-ray structure of human aldo-keto reductase 1C3 in complex with a bile acid fused tetrazole inhibitor: experimental validation, molecular docking and structural analysis.,  14  (2.0): [PMID:36846371] [10.1039/d2md00387b]

Source

Source(1):

• Scientific Literature