ID: ALA553448

Max Phase: Preclinical

Molecular Formula: C34H43IN4O6S

Molecular Weight: 635.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[N+]1(Cc2ccc(O)cc2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC3CCCCC3)s2)C1.[I-]

Standard InChI:  InChI=1S/C34H42N4O6S.HI/c1-38(21-24-11-15-27(40)16-12-24)19-5-6-25(22-38)35-32(41)29(20-23-9-13-26(39)14-10-23)36-34(43)37-31-18-17-30(45-31)33(42)44-28-7-3-2-4-8-28;/h9-18,25,28-29H,2-8,19-22H2,1H3,(H4-,35,36,37,39,40,41,42,43);1H/t25-,29-,38?;/m0./s1

Standard InChI Key:  VQDKKGYTYDGCOQ-SDOHQYEBSA-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: 635.81

Molecular Weight (Monoisotopic): 635.2898

AlogP: 5.31

#Rotatable Bonds: 10

Polar Surface Area: 136.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.14

CX Basic pKa:

CX LogP: 1.54

CX LogD: 2.02

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: -0.35

References

1. Jin J, Wang Y, Shi D, Wang F, Fu W, Davis RS, Jin Q, Foley JJ, Sarau HM, Morrow DM, Moore ML, Rivero RA, Palovich M, Salmon M, Belmonte KE, Busch-Petersen J..  (2008)  Muscarinic acetylcholine receptor antagonists: SAR and optimization of tyrosine ureas.,  18  (20): [PMID:18818072] [10.1016/j.bmcl.2008.09.020]

Source

Source(1):

• Scientific Literature