1-({2-(7-Fluoro-3-methylquinoxalin-2-yl)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)-2-methylpropan-2-ol hydrochloride

ID: ALA4554391

Chembl Id: CHEMBL4554391

PubChem CID: 71074083

Max Phase: Preclinical

Molecular Formula: C23H26ClF2N7O

Molecular Weight: 453.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(NCC(C)(C)O)n2n1.Cl

Standard InChI:  InChI=1S/C23H25F2N7O.ClH/c1-13-22(28-17-8-14(24)4-5-16(17)27-13)18-9-21-29-20(31-7-6-15(25)11-31)10-19(32(21)30-18)26-12-23(2,3)33;/h4-5,8-10,15,26,33H,6-7,11-12H2,1-3H3;1H/t15-;/m1./s1

Standard InChI Key:  VBKIYRVUNXGISY-XFULWGLBSA-N

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: 453.50

Molecular Weight (Monoisotopic): 453.2089

AlogP: 3.52

#Rotatable Bonds: 5

Polar Surface Area: 91.47

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.90

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -1.47

References

1. Koizumi Y, Tanaka Y, Matsumura T, Kadoh Y, Miyoshi H, Hongu M, Takedomi K, Kotera J, Sasaki T, Taniguchi H, Watanabe Y, Takakuwa M, Kojima K, Baba N, Nakamura I, Kawanishi E..  (2019)  Discovery of a pyrazolo[1,5-a]pyrimidine derivative (MT-3014) as a highly selective PDE10A inhibitor via core structure transformation from the stilbene moiety.,  27  (15): [PMID:31235264] [10.1016/j.bmc.2019.06.021]

Source

Source(1):

• Scientific Literature