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

ID: ALA4645815

PubChem CID: 156019468

Max Phase: Preclinical

Molecular Formula: C52H68N10O8S

Molecular Weight: 993.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCn2cc(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/C52H68N10O8S/c1-6-7-26-60(31-37-16-20-39(21-17-37)48(65)58-69)51(68)55-40-22-24-43(25-23-40)70-28-11-10-27-61-32-41(57-59-61)12-8-9-13-45(64)56-47(52(3,4)5)50(67)62-33-42(63)29-44(62)49(66)53-30-36-14-18-38(19-15-36)46-35(2)54-34-71-46/h14-25,32,34,42,44,47,63,69H,6-13,26-31,33H2,1-5H3,(H,53,66)(H,55,68)(H,56,64)(H,58,65)/t42-,44+,47-/m1/s1

Standard InChI Key:  DEVICSQKDYWDSP-OLBZIVSESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4645815

   ---

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: 993.24

Molecular Weight (Monoisotopic): 992.4942

AlogP: 7.04

#Rotatable Bonds: 24

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: 5.23

CX LogD: 5.22

Aromatic Rings: 5

Heavy Atoms: 71

QED Weighted: 0.02

Np Likeness Score: -1.10

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