ID: ALA4642091

Max Phase: Preclinical

Molecular Formula: C30H37Cl2F3N6O4S

Molecular Weight: 632.71

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC[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/C30H35F3N6O4S.2ClH/c1-3-5-20-6-4-11-39(20)17-24-26(19-7-8-23(43-2)21(14-19)30(31,32)33)36-29(44-24)37-27(40)22-15-35-25(16-34-22)38-12-9-18(10-13-38)28(41)42;;/h7-8,14-16,18,20H,3-6,9-13,17H2,1-2H3,(H,41,42)(H,36,37,40);2*1H/t20-;;/m1../s1

Standard InChI Key:  MDDKPVSOOMAKPO-FAVHNTAZSA-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: 632.71

Molecular Weight (Monoisotopic): 632.2393

AlogP: 5.95

#Rotatable Bonds: 10

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: 8.87

CX LogP: 3.02

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: -1.50

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