(R)-N-(4-(3-(5-((5-tert-butyloxazol-2-yl)methylthio)thiazol-2-ylamino)pyrrolidine-1-carbonyl)phenyl)acrylamide

ID: ALA4788136

Chembl Id: CHEMBL4788136

PubChem CID: 137358221

Max Phase: Preclinical

Molecular Formula: C25H29N5O3S2

Molecular Weight: 511.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1

Standard InChI:  InChI=1S/C25H29N5O3S2/c1-5-20(31)28-17-8-6-16(7-9-17)23(32)30-11-10-18(14-30)29-24-27-13-22(35-24)34-15-21-26-12-19(33-21)25(2,3)4/h5-9,12-13,18H,1,10-11,14-15H2,2-4H3,(H,27,29)(H,28,31)/t18-/m1/s1

Standard InChI Key:  DWBSENKAVBVZEJ-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA4788136

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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: 511.67

Molecular Weight (Monoisotopic): 511.1712

AlogP: 5.17

#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: 13.95

CX Basic pKa: 3.26

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.69

References

1.  (2020)  Inhibitors of cyclin-dependent kinases, 

Source

Source(1):

• Patent Bioactivity Data