ID: ALA5287159

Max Phase: Preclinical

Molecular Formula: C35H46N4O8

Molecular Weight: 560.74

Representations

Canonical SMILES:  CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[n+]1c[nH]c(CC2COC(=O)C2)c1.O=C[O-].O=C[O-]

Standard InChI:  InChI=1S/C33H43N4O4.2CH2O2/c1-33(2,21-36-31(39)27-13-9-11-25-12-10-14-28(30(25)27)32(36)40)22-37(3,4)16-8-6-5-7-15-35-19-26(34-23-35)17-24-18-29(38)41-20-24;2*2-1-3/h9-14,19,23-24H,5-8,15-18,20-22H2,1-4H3;2*1H,(H,2,3)/q+1;;/p-1

Standard InChI Key:  NVGQZXVHUJLLJB-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 560.74

Molecular Weight (Monoisotopic): 560.3352

AlogP: 4.52

#Rotatable Bonds: 13

Polar Surface Area: 83.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.93

CX Basic pKa:

CX LogP: -3.72

CX LogD: -3.72

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.11

Np Likeness Score: 0.46

References

1. Heinz CS, Bermudez M, Jaiswal N, Große C, Kauk M, Hoffmann C, Holzgrabe U..  (2023)  Hybridization into a Bitopic Ligand Increased Muscarinic Receptor Activation for Isopilocarpine but Not for Pilocarpine Derivatives.,  86  (4): [PMID:37042802] [10.1021/acs.jnatprod.2c01079]

Source

Source(1):

• Scientific Literature