ID: ALA4858349

Max Phase: Preclinical

Molecular Formula: C24H31N3O2

Molecular Weight: 393.53

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccccc1N1CCN([C@H]2CCCC[C@@H]2NC(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C24H31N3O2/c1-29-23-14-8-7-13-22(23)27-17-15-26(16-18-27)21-12-6-5-11-20(21)25-24(28)19-9-3-2-4-10-19/h2-4,7-10,13-14,20-21H,5-6,11-12,15-18H2,1H3,(H,25,28)/t20-,21-/m0/s1

Standard InChI Key:  JXFLXPMLHHQYHZ-SFTDATJTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 393.53

Molecular Weight (Monoisotopic): 393.2416

AlogP: 3.56

#Rotatable Bonds: 5

Polar Surface Area: 44.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.64

CX LogP: 4.06

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.84

Np Likeness Score: -0.84

References

1. Leser C, Keller M, Gerndt S, Urban N, Chen CC, Schaefer M, Grimm C, Bracher F..  (2021)  Chemical and pharmacological characterization of the TRPML calcium channel blockers ML-SI1 and ML-SI3.,  210  [PMID:33187805] [10.1016/j.ejmech.2020.112966]

Source

Source(1):

• Scientific Literature