ID: ALA4871700

Max Phase: Preclinical

Molecular Formula: C43H54F12N8O12

Molecular Weight: 646.84

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H](NC1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C35H50N8O4.4C2HF3O2/c36-35(37)38-18-7-11-29(34(46)47)39-26-16-22-41(23-17-26)19-6-5-8-25-14-20-42(21-15-25)24-32(44)43-30-12-3-1-9-27(30)33(45)40-28-10-2-4-13-31(28)43;4*3-2(4,5)1(6)7/h1-4,9-10,12-13,25-26,29,39H,5-8,11,14-24H2,(H,40,45)(H,46,47)(H4,36,37,38);4*(H,6,7)/t29-;;;;/m1..../s1

Standard InChI Key:  REHFVGNJFOIKJD-OLOLHFQQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 646.84

Molecular Weight (Monoisotopic): 646.3955

AlogP: 3.57

#Rotatable Bonds: 14

Polar Surface Area: 167.12

Molecular Species: ZWITTERION

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.91

CX Basic pKa: 12.11

CX LogP: 0.51

CX LogD: -2.63

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.10

Np Likeness Score: -0.36

References

1. Weinhart CG, Wifling D, Schmidt MF, Neu E, Höring C, Clark T, Gmeiner P, Keller M..  (2021)  Dibenzodiazepinone-type muscarinic receptor antagonists conjugated to basic peptides: Impact of the linker moiety and unnatural amino acids on M₂R selectivity.,  213  [PMID:33571911] [10.1016/j.ejmech.2021.113159]

Source

Source(1):

• Scientific Literature