ID: ALA3785879

Max Phase: Preclinical

Molecular Formula: C18H15N5

Molecular Weight: 301.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c(c1)CC(Nc1ncnc3c1nn1ccccc31)C2

Standard InChI:  InChI=1S/C18H15N5/c1-2-6-13-10-14(9-12(13)5-1)21-18-17-16(19-11-20-18)15-7-3-4-8-23(15)22-17/h1-8,11,14H,9-10H2,(H,19,20,21)

Standard InChI Key:  NBFCGVYVLNPVSS-UHFFFAOYSA-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: 301.35

Molecular Weight (Monoisotopic): 301.1327

AlogP: 2.86

#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: 3.52

CX LogD: 3.52

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: -1.15

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