ID: ALA3786174

Max Phase: Preclinical

Molecular Formula: C16H17N5

Molecular Weight: 279.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccn2nc3c(N[C@H]4C[C@@H]5CC[C@H]4C5)ncnc3c2c1

Standard InChI:  InChI=1S/C16H17N5/c1-2-6-21-13(3-1)14-15(20-21)16(18-9-17-14)19-12-8-10-4-5-11(12)7-10/h1-3,6,9-12H,4-5,7-8H2,(H,17,18,19)/t10-,11+,12+/m1/s1

Standard InChI Key:  KQNFMYWDXNSOHC-WOPDTQHZSA-N

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

Properties

Molecular Weight: 279.35

Molecular Weight (Monoisotopic): 279.1484

AlogP: 2.88

#Rotatable Bonds: 2

Polar Surface Area: 55.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.74

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -1.09

References

1. Felts AS, Rodriguez AL, Morrison RD, Venable DF, Blobaum AL, Byers FW, Daniels JS, Niswender CM, Jones CK, Conn PJ, Lindsley CW, Emmitte KA..  (2016)  N-Alkylpyrido[1',2':1,5]pyrazolo-[4,3-d]pyrimidin-4-amines: A new series of negative allosteric modulators of mGlu1/5 with CNS exposure in rodents.,  26  (8): [PMID:26988308] [10.1016/j.bmcl.2016.03.026]

Source

Source(1):

• Scientific Literature