ID: ALA5274545

Max Phase: Preclinical

Molecular Formula: C38H54Br2N4O4

Molecular Weight: 630.87

Representations

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

Standard InChI:  InChI=1S/C38H54N4O4.2BrH/c1-7-31-29(24-46-37(31)45)22-30-23-40(27-39(30)4)20-12-10-8-9-11-13-21-42(5,6)26-38(2,3)25-41-35(43)32-18-14-16-28-17-15-19-33(34(28)32)36(41)44;;/h14-19,23,27,29,31H,7-13,20-22,24-26H2,1-6H3;2*1H/q+2;;/p-2/t29-,31-;;/m0../s1

Standard InChI Key:  NKTPWCHACNCAGN-OWNZYUDVSA-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: 630.87

Molecular Weight (Monoisotopic): 630.4134

AlogP: 5.95

#Rotatable Bonds: 16

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: -1.62

CX LogD: -1.62

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.06

Np Likeness Score: 0.49

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