(3S,8R,9S,10R,13S,14S)-17-(1H-benzo[d]imidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl cyclopropanecarboxylate

ID: ALA5190333

Chembl Id: CHEMBL5190333

PubChem CID: 168284055

Max Phase: Preclinical

Molecular Formula: C31H36N2O3

Molecular Weight: 484.64

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@H](OC(=O)C3CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=C(C=O)C[C@@H]12

Standard InChI:  InChI=1S/C31H36N2O3/c1-30-13-11-22(36-29(35)19-7-8-19)16-21(30)9-10-23-24(30)12-14-31(2)25(23)15-20(17-34)28(31)33-18-32-26-5-3-4-6-27(26)33/h3-6,9,17-19,22-25H,7-8,10-16H2,1-2H3/t22-,23+,24-,25-,30-,31-/m0/s1

Standard InChI Key:  ULZZMPJXVPDYGL-FFHPPBJFSA-N

Alternative Forms

1. Parent:

   

   ALA5190333

   ---

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: 484.64

Molecular Weight (Monoisotopic): 484.2726

AlogP: 6.34

#Rotatable Bonds: 4

Polar Surface Area: 61.19

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.95

CX LogP: 4.97

CX LogD: 4.96

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: 0.78

References

1. Huo H, Li G, Shi B, Li J..  (2022)  Recent advances on synthesis and biological activities of C-17 aza-heterocycle derived steroids.,  69  [PMID:35749841] [10.1016/j.bmc.2022.116882]

Source

Source(1):

• Scientific Literature