ID: ALA92569

Max Phase: Preclinical

Molecular Formula: C30H40N2O7S2

Molecular Weight: 604.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCS(=O)(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc6c(c5)OCO6)cc4)CCCO3)CC2)CC1

Standard InChI:  InChI=1S/C30H40N2O7S2/c1-2-20-40(33,34)32-17-12-25(13-18-32)31-15-10-24(11-16-31)30(14-3-19-39-30)23-4-6-26(7-5-23)41(35,36)27-8-9-28-29(21-27)38-22-37-28/h4-9,21,24-25H,2-3,10-20,22H2,1H3

Standard InChI Key:  PFZBZEAIVHQPHF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 604.79

Molecular Weight (Monoisotopic): 604.2277

AlogP: 4.17

#Rotatable Bonds: 8

Polar Surface Area: 102.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.39

CX LogP: 3.08

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.44

Np Likeness Score: -0.69

References

1. Boyle CD, Chackalamannil S, Chen LY, Dugar S, Pushpavanam P, Billard W, Binch H, Crosby G, Cohen-Williams M, Coffin VL, Duffy RA, Ruperto V, Lachowicz JE..  (2000)  Benzylidene ketal derivatives as M2 muscarinic receptor antagonists.,  10  (24): [PMID:11133078] [10.1016/s0960-894x(00)00553-9]

2. Wu YJ, Meanwell NA..  (2021)  Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design.,  64  (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790]

Source

Source(1):

• Scientific Literature