ID: ALA5182036

Max Phase: Preclinical

Molecular Formula: C18H19N5O2

Molecular Weight: 337.38

Representations

Canonical SMILES:  CC[C@@](C)(O)C#Cc1cc2c(ccn2-c2cc(OC)nc(N)n2)cn1

Standard InChI:  InChI=1S/C18H19N5O2/c1-4-18(2,24)7-5-13-9-14-12(11-20-13)6-8-23(14)15-10-16(25-3)22-17(19)21-15/h6,8-11,24H,4H2,1-3H3,(H2,19,21,22)/t18-/m1/s1

Standard InChI Key:  HPJVZSVEIGCFJP-GOSISDBHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 337.38

Molecular Weight (Monoisotopic): 337.1539

AlogP: 1.92

#Rotatable Bonds: 3

Polar Surface Area: 99.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.32

CX Basic pKa: 6.61

CX LogP: 3.01

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -0.72

References

1. Nozal V, Martínez-González L, Gomez-Almeria M, Gonzalo-Consuegra C, Santana P, Chaikuad A, Pérez-Cuevas E, Knapp S, Lietha D, Ramírez D, Petralla S, Monti B, Gil C, Martín-Requero A, Palomo V, de Lago E, Martinez A, Martinez A..  (2022)  TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy.,  65  (2.0): [PMID:34978799] [10.1021/acs.jmedchem.1c01942]

Source

Source(1):

• Scientific Literature