ID: ALA4640630

Max Phase: Preclinical

Molecular Formula: C29H35Cl2F3N6O5S

Molecular Weight: 634.68

Molecule Type: Unknown

Representations

Canonical SMILES:  COC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(OC)c(C(F)(F)F)c1.Cl.Cl

Standard InChI:  InChI=1S/C29H33F3N6O5S.2ClH/c1-42-16-19-4-3-9-38(19)15-23-25(18-5-6-22(43-2)20(12-18)29(30,31)32)35-28(44-23)36-26(39)21-13-34-24(14-33-21)37-10-7-17(8-11-37)27(40)41;;/h5-6,12-14,17,19H,3-4,7-11,15-16H2,1-2H3,(H,40,41)(H,35,36,39);2*1H/t19-;;/m0../s1

Standard InChI Key:  BVEHYAQWOFERGH-TXEPZDRESA-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: 634.68

Molecular Weight (Monoisotopic): 634.2185

AlogP: 4.79

#Rotatable Bonds: 10

Polar Surface Area: 130.01

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.54

CX Basic pKa: 8.09

CX LogP: 1.65

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.32

Np Likeness Score: -1.52

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