(R)-N-(4-(3-((5-(((5-(tert-Butyl)oxazol-2-yl)methyl)thio)thiazol-2-yl)amino)piperidine-1-carbonyl)phenyl)acrylamide

ID: ALA4647764

Chembl Id: CHEMBL4647764

PubChem CID: 145749888

Max Phase: Preclinical

Molecular Formula: C26H31N5O3S2

Molecular Weight: 525.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1

Standard InChI:  InChI=1S/C26H31N5O3S2/c1-5-21(32)29-18-10-8-17(9-11-18)24(33)31-12-6-7-19(15-31)30-25-28-14-23(36-25)35-16-22-27-13-20(34-22)26(2,3)4/h5,8-11,13-14,19H,1,6-7,12,15-16H2,2-4H3,(H,28,30)(H,29,32)/t19-/m1/s1

Standard InChI Key:  COGUZYALRYMQTD-LJQANCHMSA-N

Alternative Forms

1. Parent:

   

   ALA4647764

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 525.70

Molecular Weight (Monoisotopic): 525.1868

AlogP: 5.56

#Rotatable Bonds: 8

Polar Surface Area: 100.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.96

CX Basic pKa: 3.26

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.59

References

1. Liu Y, Hao M, Leggett AL, Gao Y, Ficarro SB, Che J, He Z, Olson CM, Marto JA, Kwiatkowski NP, Zhang T, Gray NS..  (2020)  Discovery of MFH290: A Potent and Highly Selective Covalent Inhibitor for Cyclin-Dependent Kinase 12/13.,  63  (13): [PMID:32502343] [10.1021/acs.jmedchem.9b01929]

Source

Source(1):

• Scientific Literature