ID: ALA4643277

Max Phase: Preclinical

Molecular Formula: C27H30Cl3F3N6O3S

Molecular Weight: 609.07

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(Cl)cc(C(F)(F)F)c1.Cl.Cl

Standard InChI:  InChI=1S/C27H28ClF3N6O3S.2ClH/c1-15-3-2-6-37(15)14-21-23(17-9-18(27(29,30)31)11-19(28)10-17)34-26(41-21)35-24(38)20-12-33-22(13-32-20)36-7-4-16(5-8-36)25(39)40;;/h9-13,15-16H,2-8,14H2,1H3,(H,39,40)(H,34,35,38);2*1H/t15-;;/m1../s1

Standard InChI Key:  IXUUOQMYOKRHBI-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: 609.07

Molecular Weight (Monoisotopic): 608.1584

AlogP: 5.81

#Rotatable Bonds: 7

Polar Surface Area: 111.55

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.24

CX Basic pKa: 8.31

CX LogP: 2.81

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.35

Np Likeness Score: -1.94

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