ID: ALA4639776

Max Phase: Preclinical

Molecular Formula: C29H35Cl2F3N6O4S

Molecular Weight: 618.68

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[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/C29H33F3N6O4S.2ClH/c1-3-19-5-4-10-38(19)16-23-25(18-6-7-22(42-2)20(13-18)29(30,31)32)35-28(43-23)36-26(39)21-14-34-24(15-33-21)37-11-8-17(9-12-37)27(40)41;;/h6-7,13-15,17,19H,3-5,8-12,16H2,1-2H3,(H,40,41)(H,35,36,39);2*1H/t19-;;/m1../s1

Standard InChI Key:  DLLFNUYHGSRFQK-JQDLGSOUSA-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: 618.68

Molecular Weight (Monoisotopic): 618.2236

AlogP: 5.56

#Rotatable Bonds: 9

Polar Surface Area: 120.78

Molecular Species: ZWITTERION

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.24

CX Basic pKa: 8.67

CX LogP: 2.57

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.32

Np Likeness Score: -1.63

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