12a-Aza-3alpha-hydroxy-12a-homotetrazolo[5',1':12,12a]-5beta-chol-9(11)-en-24-oic acid

ID: ALA5280000

Chembl Id: CHEMBL5280000

Max Phase: Preclinical

Molecular Formula: C24H36N4O3

Molecular Weight: 428.58

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=Cc3nnnn3[C@]12C

Standard InChI:  InChI=1S/C24H36N4O3/c1-14(4-9-22(30)31)18-7-8-19-17-6-5-15-12-16(29)10-11-23(15,2)20(17)13-21-25-26-27-28(21)24(18,19)3/h13-19,29H,4-12H2,1-3H3,(H,30,31)/t14-,15-,16-,17+,18-,19+,23+,24-/m1/s1

Standard InChI Key:  SBEXVAZPPYBPSR-OZEXFWQTSA-N

Alternative Forms

1. Parent:

   

   ALA5280000

   ---

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: 428.58

Molecular Weight (Monoisotopic): 428.2787

AlogP: 3.89

#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: 4.16

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 0.26

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.75

Np Likeness Score: 1.58

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