ID: ALA3589669

Max Phase: Preclinical

Molecular Formula: C18H13ClN2O3

Molecular Weight: 340.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Cl)c3[nH]c21

Standard InChI:  InChI=1S/C18H13ClN2O3/c1-2-24-9-6-7-10-13(8-9)20-17(18(22)23)14-11-4-3-5-12(19)15(11)21-16(10)14/h3-8,21H,2H2,1H3,(H,22,23)

Standard InChI Key:  GZABGNNMQYCDLS-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: 340.77

Molecular Weight (Monoisotopic): 340.0615

AlogP: 4.62

#Rotatable Bonds: 3

Polar Surface Area: 75.21

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.77

CX Basic pKa: 4.17

CX LogP: 4.10

CX LogD: 0.72

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -0.64

References

1. Falke H, Chaikuad A, Becker A, Loaëc N, Lozach O, Abu Jhaisha S, Becker W, Jones PG, Preu L, Baumann K, Knapp S, Meijer L, Kunick C..  (2015)  10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acids are selective inhibitors of DYRK1A.,  58  (7): [PMID:25730262] [10.1021/jm501994d]

Source

Source(1):

• Scientific Literature