ID: ALA4637773

Max Phase: Preclinical

Molecular Formula: C24H29Cl3N6O3S2

Molecular Weight: 547.11

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(Cl)cs1.Cl.Cl

Standard InChI:  InChI=1S/C24H27ClN6O3S2.2ClH/c1-14-3-2-6-31(14)12-19-21(18-9-16(25)13-35-18)28-24(36-19)29-22(32)17-10-27-20(11-26-17)30-7-4-15(5-8-30)23(33)34;;/h9-11,13-15H,2-8,12H2,1H3,(H,33,34)(H,28,29,32);2*1H/t14-;;/m1../s1

Standard InChI Key:  LUBALLHUPFUHCX-FMOMHUKBSA-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: 547.11

Molecular Weight (Monoisotopic): 546.1275

AlogP: 4.85

#Rotatable Bonds: 7

Polar Surface Area: 111.55

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.24

CX Basic pKa: 7.93

CX LogP: 1.71

CX LogD: 1.63

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -1.89

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