ID: ALA4875978

Max Phase: Preclinical

Molecular Formula: C23H26Cl2N2O3

Molecular Weight: 449.38

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2c(c1)C(CCN1CCOCC1)C(C)N2C(=O)c1cccc(Cl)c1Cl

Standard InChI:  InChI=1S/C23H26Cl2N2O3/c1-15-17(8-9-26-10-12-30-13-11-26)19-14-16(29-2)6-7-21(19)27(15)23(28)18-4-3-5-20(24)22(18)25/h3-7,14-15,17H,8-13H2,1-2H3

Standard InChI Key:  RBNMBONHKHXEKE-UHFFFAOYSA-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: 449.38

Molecular Weight (Monoisotopic): 448.1320

AlogP: 4.86

#Rotatable Bonds: 5

Polar Surface Area: 42.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.07

CX LogP: 4.30

CX LogD: 4.13

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -0.91

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