N1-(3-(2,6-dichloro-4-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-N2-(tetrahydro-2H-pyran-4-yl)ethane-1,2-diamine

ID: ALA1771259

Chembl Id: CHEMBL1771259

Cas Number: 332178-44-6

PubChem CID: 9869041

Max Phase: Preclinical

Molecular Formula: C22H27Cl2N5O2

Molecular Weight: 464.40

Molecule Type: Small molecule

Names and Identifiers

Synonyms: CP-671906 | CP-671906|332178-44-6|UNII-GLZ1WA47Q8|GLZ1WA47Q8|CP-671906-01|1,2-Ethanediamine, N-(3-(2,6-dichloro-4-methoxyphenyl)-2,5-dimethylpyrazolo(1,5-a)pyrimidin-7-yl)-N'-(tetrahydro-2H-pyran-4-yl)-|CHEMBL1771259|1,2-Ethanediamine, N1-(3-(2,6-dichloro-4-methoxyphenyl)-2,5-dimethylpyrazolo(1,5-a)pyrimidin-7-yl)-N2-(tetrahydro-2H-pyran-4-yl)-|SCHEMBL7045687|BDBM50342721|AKOS040751297|Q27279171|N'-[3-(2,6-dichloro-4-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-yl)ethane-1Show More⌵

Canonical SMILES:  COc1cc(Cl)c(-c2c(C)nn3c(NCCNC4CCOCC4)cc(C)nc23)c(Cl)c1

Standard InChI:  InChI=1S/C22H27Cl2N5O2/c1-13-10-19(26-7-6-25-15-4-8-31-9-5-15)29-22(27-13)20(14(2)28-29)21-17(23)11-16(30-3)12-18(21)24/h10-12,15,25-26H,4-9H2,1-3H3

Standard InChI Key:  CVABPTLRAQIZJU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1771259

   1,2-Ethanediamine, N-(3-(2,6-dichloro-4-methoxyphenyl)-2,5-dimethylpyrazolo(1,5-a)pyrimidin-7-yl)-N'-(tetrahydro-2H-pyran-4-yl)-

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: 464.40

Molecular Weight (Monoisotopic): 463.1542

AlogP: 4.51

#Rotatable Bonds: 7

Polar Surface Area: 72.71

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.70

CX LogP: 2.77

CX LogD: 0.52

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.17

References

1. Griffith DA, Hargrove DM, Maurer TS, Blum CA, De Lombaert S, Inthavongsay JK, Klade LE, Mack CM, Rose CR, Sanders MJ, Carpino PA..  (2011)  Discovery and evaluation of pyrazolo[1,5-a]pyrimidines as neuropeptide Y1 receptor antagonists.,  21  (9): [PMID:21295475] [10.1016/j.bmcl.2010.12.116]

Source

Source(1):

• Scientific Literature