(1S,3S)-N1-(5-(pentan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine

ID: ALA5199065

Chembl Id: CHEMBL5199065

PubChem CID: 146502834

Max Phase: Preclinical

Molecular Formula: C16H25N5

Molecular Weight: 287.41

Names and Identifiers

Canonical SMILES:  CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1

Standard InChI:  InChI=1S/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3/t12-,13-/m0/s1

Standard InChI Key:  VYKCLMALANGCDF-STQMWFEESA-N

Alternative Forms

1. Parent:

   

   ALA5199065

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 287.41

Molecular Weight (Monoisotopic): 287.2110

AlogP: 2.92

#Rotatable Bonds: 5

Polar Surface Area: 68.24

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.06

CX LogP: 2.27

CX LogD: -0.24

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: -0.99

References

1. Shi Z, Tian L, Qiang T, Li J, Xing Y, Ren X, Liu C, Liang C..  (2022)  From Structure Modification to Drug Launch: A Systematic Review of the Ongoing Development of Cyclin-Dependent Kinase Inhibitors for Multiple Cancer Therapy.,  65  (9.0): [PMID:35485642] [10.1021/acs.jmedchem.1c02064]

2. Xie Z, Hou S, Yang X, Duan Y, Han J, Wang Q, Liao C..  (2022)  Lessons Learned from Past Cyclin-Dependent Kinase Drug Discovery Efforts.,  65  (9.0): [PMID:35235745] [10.1021/acs.jmedchem.1c02190]

3. Huang Z, Wang T, Wang C, Fan Y..  (2022)  CDK9 inhibitors in cancer research.,  13  (6.0): [PMID:35814933] [10.1039/d2md00040g]

Source

Source(1):

• Scientific Literature