ID: ALA4644358

Max Phase: Preclinical

Molecular Formula: C25H30Cl3N5O3S2

Molecular Weight: 546.12

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1CCCN1Cc1sc(NC(=O)C2CCN(c3ccc(C(=O)O)cn3)CC2)nc1-c1cc(Cl)cs1.Cl.Cl

Standard InChI:  InChI=1S/C25H28ClN5O3S2.2ClH/c1-15-3-2-8-31(15)13-20-22(19-11-18(26)14-35-19)28-25(36-20)29-23(32)16-6-9-30(10-7-16)21-5-4-17(12-27-21)24(33)34;;/h4-5,11-12,14-16H,2-3,6-10,13H2,1H3,(H,33,34)(H,28,29,32);2*1H/t15-;;/m1../s1

Standard InChI Key:  MZSLPPITFPDDJA-QCUBGVIVSA-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: 546.12

Molecular Weight (Monoisotopic): 545.1322

AlogP: 5.46

#Rotatable Bonds: 7

Polar Surface Area: 98.66

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.98

CX Basic pKa: 8.24

CX LogP: 2.51

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -2.03

References

1. Tanaka H, Negoro K, Koike T, Tsukamoto I, Yokoyama K, Maeda J, Inagaki Y, Shimoshige Y, Ino K, Ishizu K, Takahashi T..  (2020)  Discovery and structure-activity relationships study of positive allosteric modulators of the M₃ muscarinic acetylcholine receptor.,  28  (13): [PMID:32386953] [10.1016/j.bmc.2020.115531]

Source

Source(1):

• Scientific Literature