Methyl 7a-aza-3alpha,12alpha-diacetoxy-7a-homotetrazolo[5',1':7,7a]-5beta-cholan-24-oate

ID: ALA5279583

Chembl Id: CHEMBL5279583

Max Phase: Preclinical

Molecular Formula: C29H44N4O6

Molecular Weight: 544.69

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H44N4O6/c1-16(7-10-26(36)37-6)21-8-9-22-27-23(15-24(29(21,22)5)39-18(3)35)28(4)12-11-20(38-17(2)34)13-19(28)14-25-30-31-32-33(25)27/h16,19-24,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24+,27+,28+,29-/m1/s1

Standard InChI Key:  SMZSYAZDVRNDCV-BODWKJQRSA-N

Alternative Forms

1. Parent:

   

   ALA5279583

   ---

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: 544.69

Molecular Weight (Monoisotopic): 544.3261

AlogP: 4.08

#Rotatable Bonds: 6

Polar Surface Area: 122.50

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.38

Np Likeness Score: 1.31

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