Ethyl 3alpha-acetoxy-7a-aza-7a-homotetrazolo[5',1':7,7a]-5beta-cholan-24-oate

ID: ALA5285226

Chembl Id: CHEMBL5285226

Max Phase: Preclinical

Molecular Formula: C28H44N4O4

Molecular Weight: 500.68

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H44N4O4/c1-6-35-25(34)10-7-17(2)21-8-9-22-26-23(12-14-28(21,22)5)27(4)13-11-20(36-18(3)33)15-19(27)16-24-29-30-31-32(24)26/h17,19-23,26H,6-16H2,1-5H3/t17-,19+,20-,21-,22+,23+,26+,27+,28-/m1/s1

Standard InChI Key:  FVRDBNZMKRPGQR-IKLFMUROSA-N

Alternative Forms

1. Parent:

   

   ALA5285226

   ---

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: 500.68

Molecular Weight (Monoisotopic): 500.3363

AlogP: 4.93

#Rotatable Bonds: 6

Polar Surface Area: 96.20

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.51

Np Likeness Score: 0.96

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