ID: ALA249206

Max Phase: Preclinical

Molecular Formula: C29H32N2O2

Molecular Weight: 440.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@H]1[C@@H]2CN(Cc3ccc4ccccc4c3)C[C@@H]21)C(O)(c1ccccc1)C1CCCC1

Standard InChI:  InChI=1S/C29H32N2O2/c32-28(29(33,24-12-6-7-13-24)23-10-2-1-3-11-23)30-27-25-18-31(19-26(25)27)17-20-14-15-21-8-4-5-9-22(21)16-20/h1-5,8-11,14-16,24-27,33H,6-7,12-13,17-19H2,(H,30,32)/t25-,26+,27+,29?

Standard InChI Key:  IVSJNZMKHDIKEU-KBHFIQPSSA-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: 440.59

Molecular Weight (Monoisotopic): 440.2464

AlogP: 4.46

#Rotatable Bonds: 6

Polar Surface Area: 52.57

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.98

CX Basic pKa: 8.73

CX LogP: 4.40

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: -0.40

References

1. Kumar N, Kaur K, Aeron S, Dharmarajan S, Silamkoti AD, Mehta A, Gupta S, Chugh A, Gupta JB, Salman M, Palle VP, Cliffe IA..  (2007)  Synthesis and optimization of novel and selective muscarinic M(3) receptor antagonists.,  17  (18): [PMID:17629699] [10.1016/j.bmcl.2007.06.081]

Source

Source(1):

• Scientific Literature