Estra-l,3,5-(10),16-tetraen-17-(1H-benzimidazol-1-yl)-3-methylcarboxylate

ID: ALA4528465

PubChem CID: 155544953

Max Phase: Preclinical

Molecular Formula: C27H28N2O2

Molecular Weight: 412.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12

Standard InChI:  InChI=1S/C27H28N2O2/c1-27-14-13-20-19-9-8-18(26(30)31-2)15-17(19)7-10-21(20)22(27)11-12-25(27)29-16-28-23-5-3-4-6-24(23)29/h3-6,8-9,12,15-16,20-22H,7,10-11,13-14H2,1-2H3/t20-,21-,22+,27+/m1/s1

Standard InChI Key:  LHHQNUHRLBOEAM-YHZQYDDPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4528465

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 412.53

Molecular Weight (Monoisotopic): 412.2151

AlogP: 5.83

#Rotatable Bonds: 2

Polar Surface Area: 44.12

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.97

CX LogP: 5.72

CX LogD: 5.72

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: 0.51

References

1. Purushottamachar P, Kwegyir-Afful AK, Martin MS, Ramamurthy VP, Ramalingam S, Njar VC..  (2016)  Identification of Novel Steroidal Androgen Receptor Degrading Agents Inspired by Galeterone 3β-Imidazole Carbamate.,  7  (7): [PMID:27437082] [10.1021/acsmedchemlett.6b00137]

Source

Source(1):

• Scientific Literature