ID: ALA326990

Max Phase: Preclinical

Molecular Formula: C34H41N3O6S

Molecular Weight: 619.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1ccccc1C(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc(OC)cc5)cc4)OCCO3)CC2)CC1

Standard InChI:  InChI=1S/C34H41N3O6S/c1-35-32-6-4-3-5-31(32)33(38)37-21-17-27(18-22-37)36-19-15-26(16-20-36)34(42-23-24-43-34)25-7-11-29(12-8-25)44(39,40)30-13-9-28(41-2)10-14-30/h3-14,26-27,35H,15-24H2,1-2H3

Standard InChI Key:  BXEUWKFFSRINDE-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: 619.78

Molecular Weight (Monoisotopic): 619.2716

AlogP: 4.79

#Rotatable Bonds: 8

Polar Surface Area: 97.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.77

CX LogP: 4.59

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.38

Np Likeness Score: -0.72

References

1. Boyle CD, Vice SF, Campion J, Chackalamannil S, Lankin CM, McCombie SW, Billard W, Binch H, Crosby G, Williams MC, Coffin VL, Cox KA, Grotz DE, Duffy RA, Ruperto V, Lachowicz JE..  (2002)  Enhancement of pharmacokinetic properties and in vivo efficacy of benzylidene ketal M(2) muscarinic receptor antagonists via benzamide modification.,  12  (23): [PMID:12419388] [10.1016/s0960-894x(02)00742-4]

Source

Source(1):

• Scientific Literature