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

ID: ALA4790345

PubChem CID: 154612136

Max Phase: Preclinical

Molecular Formula: C50H51Cl2F4N7O6S

Molecular Weight: 1024.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)NCCCCNC(=O)COc2c(-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/C50H51Cl2F4N7O6S/c1-49(2,3)24-39-50(27-57,32-13-11-29(51)23-35(32)54)41(31-8-7-9-33(52)42(31)55)44(62-39)47(66)60-36-15-10-28(22-38(36)67-4)46(65)59-17-6-5-16-58-40(64)25-69-45-30(12-14-34(53)43(45)56)37-26-70-48(61-37)63-18-20-68-21-19-63/h7-15,22-23,26,39,41,44,62H,5-6,16-21,24-25H2,1-4H3,(H,58,64)(H,59,65)(H,60,66)/t39-,41-,44+,50-/m0/s1

Standard InChI Key:  BGJKEELHSATFHD-GVAVUSSXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4790345

   ---

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: 1024.97

Molecular Weight (Monoisotopic): 1023.2935

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: ┄

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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