ID: ALA4849322

Max Phase: Preclinical

Molecular Formula: C22H29N3O2S

Molecular Weight: 399.56

Molecule Type: Unknown

Representations

Canonical SMILES:  O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(c2ccccc2)CC1)c1ccccc1

Standard InChI:  InChI=1S/C22H29N3O2S/c26-28(27,20-11-5-2-6-12-20)23-21-13-7-8-14-22(21)25-17-15-24(16-18-25)19-9-3-1-4-10-19/h1-6,9-12,21-23H,7-8,13-18H2/t21-,22-/m0/s1

Standard InChI Key:  CQKGBMYHUARKBL-VXKWHMMOSA-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: 399.56

Molecular Weight (Monoisotopic): 399.1980

AlogP: 3.10

#Rotatable Bonds: 5

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.17

CX Basic pKa: 7.29

CX LogP: 3.97

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.84

Np Likeness Score: -1.15

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