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

ID: ALA4636901

PubChem CID: 156011681

Max Phase: Preclinical

Molecular Formula: C50H64N10O8S

Molecular Weight: 965.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCn2cc(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/C50H64N10O8S/c1-6-7-24-58(29-35-14-18-37(19-15-35)46(63)56-67)49(66)53-38-20-22-41(23-21-38)68-26-25-59-30-39(55-57-59)10-8-9-11-43(62)54-45(50(3,4)5)48(65)60-31-40(61)27-42(60)47(64)51-28-34-12-16-36(17-13-34)44-33(2)52-32-69-44/h12-23,30,32,40,42,45,61,67H,6-11,24-29,31H2,1-5H3,(H,51,64)(H,53,66)(H,54,62)(H,56,63)/t40-,42+,45-/m1/s1

Standard InChI Key:  MFBAVOBTRVUMCR-BPHNBMEGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4636901

   ---

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: 965.19

Molecular Weight (Monoisotopic): 964.4629

AlogP: 6.26

#Rotatable Bonds: 22

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: 4.65

CX LogD: 4.64

Aromatic Rings: 5

Heavy Atoms: 69

QED Weighted: 0.03

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