(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(4-(2-(2-(2-(2,3-difluoro-6-(2-morpholinothiazol-4-yl)phenoxy)ethoxy)ethoxy)ethylcarbamoyl)-2-methoxyphenyl)-5-neopentylpyrrolidine-2-carboxamide

ID: ALA4764616

PubChem CID: 154612193

Max Phase: Preclinical

Molecular Formula: C50H52Cl2F4N6O7S

Molecular Weight: 1027.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)NCCOCCOCCOc2c(-c3csc(N4CCOCC4)n3)ccc(F)c2F)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F

Standard InChI:  InChI=1S/C50H52Cl2F4N6O7S/c1-49(2,3)26-40-50(28-57,33-11-9-30(51)25-36(33)54)41(32-6-5-7-34(52)42(32)55)44(61-40)47(64)59-37-13-8-29(24-39(37)65-4)46(63)58-14-17-66-20-21-68-22-23-69-45-31(10-12-35(53)43(45)56)38-27-70-48(60-38)62-15-18-67-19-16-62/h5-13,24-25,27,40-41,44,61H,14-23,26H2,1-4H3,(H,58,63)(H,59,64)/t40-,41-,44+,50-/m0/s1

Standard InChI Key:  BCBVOWFKBKFCEB-XGBSJYTOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4764616

   ---

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: 1027.97

Molecular Weight (Monoisotopic): 1026.2931

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Kargbo RB..  (2021)  Modulating Androgen Receptor in the Therapeutic Intervention for Prostate Cancer and Kennedy's Disease.,  12  (5.0): [PMID:34055209] [10.1021/acsmedchemlett.1c00177]

Source

Source(1):

• Scientific Literature