12a-Aza-3alpha,7alpha-dihydroxy-12a-homotetrazolo[5',1':12,12a]-5beta-cholan-24-oic acid

ID: ALA5272052

Chembl Id: CHEMBL5272052

Max Phase: Preclinical

Molecular Formula: C24H38N4O4

Molecular Weight: 446.59

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3Cc3nnnn3[C@]12C

Standard InChI:  InChI=1S/C24H38N4O4/c1-13(4-7-21(31)32)16-5-6-17-22-18(12-20-25-26-27-28(20)24(16,17)3)23(2)9-8-15(29)10-14(23)11-19(22)30/h13-19,22,29-30H,4-12H2,1-3H3,(H,31,32)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1

Standard InChI Key:  XYPUGDDOEDCGJP-DMMBONCOSA-N

Alternative Forms

1. Parent:

   

   ALA5272052

   ---

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: 446.59

Molecular Weight (Monoisotopic): 446.2893

AlogP: 2.64

#Rotatable Bonds: 4

Polar Surface Area: 121.36

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.07

CX Basic pKa: ┄

CX LogP: 1.98

CX LogD: -1.14

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.65

Np Likeness Score: 1.52

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