(2S,4R)-N-((S)-3-(4-((4-(((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl)carbamoyl)phenyl)ethynyl)-[1,4'-bipiperidin]-1'-yl)-1-(4-cyanophenyl)-3-oxopropyl)-4-hydroxy-1-((R)-3-methyl-2-(3-methylisoxazol-5-yl)butanoyl)pyrrolidine-2-carboxamide

ID: ALA4551321

PubChem CID: 155554867

Max Phase: Preclinical

Molecular Formula: C58H67ClN8O7

Molecular Weight: 1023.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N2CCC(N3CCC(C#Cc4ccc(C(=O)N[C@H]5C(C)(C)[C@H](Oc6ccc(C#N)c(Cl)c6)C5(C)C)cc4)CC3)CC2)c2ccc(C#N)cc2)C(C)C)on1

Standard InChI:  InChI=1S/C58H67ClN8O7/c1-35(2)51(49-28-36(3)64-74-49)54(72)67-34-44(68)29-48(67)53(71)62-47(40-14-12-39(32-60)13-15-40)31-50(69)66-26-22-43(23-27-66)65-24-20-38(21-25-65)9-8-37-10-16-41(17-11-37)52(70)63-55-57(4,5)56(58(55,6)7)73-45-19-18-42(33-61)46(59)30-45/h10-19,28,30,35,38,43-44,47-48,51,55-56,68H,20-27,29,31,34H2,1-7H3,(H,62,71)(H,63,70)/t44-,47+,48+,51-,55-,56-/m1/s1

Standard InChI Key:  BJJDMARRWANKSP-IXUVUIQXSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4551321

   ---

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: 1023.68

Molecular Weight (Monoisotopic): 1022.4821

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