ID: ALA62043

Max Phase: Preclinical

Molecular Formula: C14H13Cl2N5

Molecular Weight: 322.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ncnc2c1ncn2Cc1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C14H13Cl2N5/c1-20(2)13-12-14(18-7-17-13)21(8-19-12)6-9-3-10(15)5-11(16)4-9/h3-5,7-8H,6H2,1-2H3

Standard InChI Key:  NWSABOIQKUEKOD-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: 322.20

Molecular Weight (Monoisotopic): 321.0548

AlogP: 3.25

#Rotatable Bonds: 3

Polar Surface Area: 46.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.44

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -1.47

References

1. Kelley JL, Linn JA, Krochmal MP, Selway JW..  (1988)  9-Benzyl-6-(dimethylamino)-9H-purines with antirhinovirus activity.,  31  (10): [PMID:2845083] [10.1021/jm00118a025]

2. Kelley JL, Krochmal MP, Linn JA, McLean EW, Soroko FE..  (1988)  6-(Alkylamino)-9-benzyl-9H-purines. A new class of anticonvulsant agents.,  31  (3): [PMID:3346877] [10.1021/jm00398a019]

Source

Source(1):

• Scientific Literature