(R)-2-(7-(2-aminobenzylamino)-3-isopropyl-1H-pyrazolo[4,3-d]pyrimidin-5-ylamino)butan-1-ol

ID: ALA4215914

Chembl Id: CHEMBL4215914

PubChem CID: 145972805

Max Phase: Preclinical

Molecular Formula: C19H27N7O

Molecular Weight: 369.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](CO)Nc1nc(NCc2ccccc2N)c2[nH]nc(C(C)C)c2n1

Standard InChI:  InChI=1S/C19H27N7O/c1-4-13(10-27)22-19-23-16-15(11(2)3)25-26-17(16)18(24-19)21-9-12-7-5-6-8-14(12)20/h5-8,11,13,27H,4,9-10,20H2,1-3H3,(H,25,26)(H2,21,22,23,24)/t13-/m1/s1

Standard InChI Key:  QTTGJROYRLDUFU-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA4215914

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 369.47

Molecular Weight (Monoisotopic): 369.2277

AlogP: 2.85

#Rotatable Bonds: 8

Polar Surface Area: 124.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.45

CX Basic pKa: 3.45

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -0.69

References

1. Cherukupalli S, Hampannavar GA, Chinnam S, Chandrasekaran B, Sayyad N, Kayamba F, Reddy Aleti R, Karpoormath R..  (2018)  An appraisal on synthetic and pharmaceutical perspectives of pyrazolo[4,3-d]pyrimidine scaffold.,  26  (2): [PMID:29273417] [10.1016/j.bmc.2017.10.012]

2. Marak BN, Dowarah J, Khiangte L, Singh VP..  (2020)  A comprehensive insight on the recent development of Cyclic Dependent Kinase inhibitors as anticancer agents.,  203  [PMID:32707525] [10.1016/j.ejmech.2020.112571]

Source

Source(1):

• Scientific Literature