ID: ALA4648559

Max Phase: Preclinical

Molecular Formula: C25H29Cl3FN5O3S2

Molecular Weight: 564.11

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)c(F)c2)nc1-c1cc(Cl)cs1.Cl.Cl

Standard InChI:  InChI=1S/C25H27ClFN5O3S2.2ClH/c1-14-3-2-6-32(14)12-20-21(19-10-17(26)13-36-19)29-25(37-20)30-23(33)16-9-18(27)22(28-11-16)31-7-4-15(5-8-31)24(34)35;;/h9-11,13-15H,2-8,12H2,1H3,(H,34,35)(H,29,30,33);2*1H/t14-;;/m1../s1

Standard InChI Key:  HOTWUVFBZXCTHE-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: 564.11

Molecular Weight (Monoisotopic): 563.1228

AlogP: 5.60

#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: 3.45

CX Basic pKa: 7.94

CX LogP: 2.69

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -1.84

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