(2S,4R)-1-((S)-2-acetamido-3,3-dimethylbutanoyl)-N-((S)-3-(4-((4-((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylcarbamoyl)phenyl)ethynyl)-1,4'-bipiperidin-1'-yl)-1-(4-(4-methylthiazol-5-yl)phenyl)-3-oxopropyl)-4-hydroxypyrrolidine-2-carboxamide

ID: ALA4792188

PubChem CID: 162670705

Max Phase: Preclinical

Molecular Formula: C60H73ClN8O7S

Molecular Weight: 1085.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CC(=O)N1CCC(N2CCC(C#Cc3ccc(C(=O)N[C@H]4C(C)(C)[C@H](Oc5ccc(C#N)c(Cl)c5)C4(C)C)cc3)CC2)CC1)c1ccc(-c2scnc2C)cc1)C(C)(C)C

Standard InChI:  InChI=1S/C60H73ClN8O7S/c1-36-51(77-35-63-36)41-18-16-40(17-19-41)48(65-54(74)49-30-45(71)34-69(49)55(75)52(58(3,4)5)64-37(2)70)32-50(72)68-28-24-44(25-29-68)67-26-22-39(23-27-67)11-10-38-12-14-42(15-13-38)53(73)66-56-59(6,7)57(60(56,8)9)76-46-21-20-43(33-62)47(61)31-46/h12-21,31,35,39,44-45,48-49,52,56-57,71H,22-30,32,34H2,1-9H3,(H,64,70)(H,65,74)(H,66,73)/t45-,48+,49+,52-,56-,57-/m1/s1

Standard InChI Key:  YCVBOGOSHGKMCU-RXFAPWBBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4792188

   ---

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: 1085.81

Molecular Weight (Monoisotopic): 1084.5011

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

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Source

Source(1):

• Scientific Literature