ID: ALA5285668

Max Phase: Preclinical

Molecular Formula: C38H52N4O8

Molecular Weight: 602.82

Representations

Canonical SMILES:  CC[C@H]1C(=O)OC[C@@H]1Cc1c[n+](CCCCCC[N+](C)(C)CC(C)(C)CN2C(=O)c3cccc4cccc(c34)C2=O)cn1C.O=C[O-].O=C[O-]

Standard InChI:  InChI=1S/C36H50N4O4.2CH2O2/c1-7-29-27(22-44-35(29)43)20-28-21-38(25-37(28)4)18-10-8-9-11-19-40(5,6)24-36(2,3)23-39-33(41)30-16-12-14-26-15-13-17-31(32(26)30)34(39)42;2*2-1-3/h12-17,21,25,27,29H,7-11,18-20,22-24H2,1-6H3;2*1H,(H,2,3)/q+2;;/p-2/t27-,29+;;/m0../s1

Standard InChI Key:  RWBNAIVMMLTXPW-VHJJEESRSA-L

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: 602.82

Molecular Weight (Monoisotopic): 602.3821

AlogP: 5.17

#Rotatable Bonds: 14

Polar Surface Area: 72.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: -2.51

CX LogD: -2.51

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.08

Np Likeness Score: 0.51

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