ID: ALA4648430

Max Phase: Preclinical

Molecular Formula: C28H33Cl2F3N6O4S

Molecular Weight: 604.66

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCC[C@H]2C)cc1C(F)(F)F.Cl.Cl

Standard InChI:  InChI=1S/C28H31F3N6O4S.2ClH/c1-16-4-3-9-37(16)15-22-24(18-5-6-21(41-2)19(12-18)28(29,30)31)34-27(42-22)35-25(38)20-13-33-23(14-32-20)36-10-7-17(8-11-36)26(39)40;;/h5-6,12-14,16-17H,3-4,7-11,15H2,1-2H3,(H,39,40)(H,34,35,38);2*1H/t16-;;/m1../s1

Standard InChI Key:  RCFGOTOPFKCKNY-GGMCWBHBSA-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: 604.66

Molecular Weight (Monoisotopic): 604.2080

AlogP: 5.17

#Rotatable Bonds: 8

Polar Surface Area: 120.78

Molecular Species: ACID

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: 8.36

CX LogP: 2.05

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.36

Np Likeness Score: -1.67

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