(2S,4R)-1-[(2S)-2-[5-[1-[3-[4-[[butyl-[[4-(hydroxycarbamoyl)phenyl]methyl]carbamoyl]amino]phenoxy]propyl]triazol-4-yl]pentanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-N-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

ID: ALA4635463

PubChem CID: 156013602

Max Phase: Preclinical

Molecular Formula: C51H66N10O8S

Molecular Weight: 979.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCn2cc(CCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)nn2)cc1

Standard InChI:  InChI=1S/C51H66N10O8S/c1-6-7-25-59(30-36-15-19-38(20-16-36)47(64)57-68)50(67)54-39-21-23-42(24-22-39)69-27-10-26-60-31-40(56-58-60)11-8-9-12-44(63)55-46(51(3,4)5)49(66)61-32-41(62)28-43(61)48(65)52-29-35-13-17-37(18-14-35)45-34(2)53-33-70-45/h13-24,31,33,41,43,46,62,68H,6-12,25-30,32H2,1-5H3,(H,52,65)(H,54,67)(H,55,63)(H,57,64)/t41-,43+,46-/m1/s1

Standard InChI Key:  HGBQATADCKTIJG-LASKKICZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4635463

   ---

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: 979.22

Molecular Weight (Monoisotopic): 978.4786

AlogP: 6.65

#Rotatable Bonds: 23

Polar Surface Area: 233.24

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 9.05

CX Basic pKa: 2.65

CX LogP: 4.71

CX LogD: 4.70

Aromatic Rings: 5

Heavy Atoms: 70

QED Weighted: 0.02

Np Likeness Score: -1.13

References

1. Yang K, Wu H, Zhang Z, Leisten ED, Nie X, Liu B, Wen Z, Zhang J, Cunningham MD, Tang W..  (2020)  Development of Selective Histone Deacetylase 6 (HDAC6) Degraders Recruiting Von Hippel-Lindau (VHL) E3 Ubiquitin Ligase.,  11  (4): [PMID:32292566] [10.1021/acsmedchemlett.0c00046]

Source

Source(1):

• Scientific Literature