ID: ALA4854179

Max Phase: Preclinical

Molecular Formula: C53H71F12N13O15

Molecular Weight: 902.11

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(C(=O)CCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.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/C45H67N13O7.4C2HF3O2/c1-30(41(62)54-44(65)36(11-7-19-46)52-31(2)59)51-43(64)35(12-8-20-50-45(47)48)49-21-24-55-25-27-57(28-26-55)39(60)16-15-32-17-22-56(23-18-32)29-40(61)58-37-13-5-3-9-33(37)42(63)53-34-10-4-6-14-38(34)58;4*3-2(4,5)1(6)7/h3-6,9-10,13-14,30,32,35-36,49H,7-8,11-12,15-29,46H2,1-2H3,(H,51,64)(H,52,59)(H,53,63)(H4,47,48,50)(H,54,62,65);4*(H,6,7)/t30-,35-,36-;;;;/m0..../s1

Standard InChI Key:  XVNUADDOCGTDHD-SIDQARSZSA-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: 902.11

Molecular Weight (Monoisotopic): 901.5286

AlogP: 0.17

#Rotatable Bonds: 21

Polar Surface Area: 280.52

Molecular Species: BASE

HBA: 12

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.38

CX Basic pKa: 11.98

CX LogP: -2.64

CX LogD: -7.04

Aromatic Rings: 2

Heavy Atoms: 65

QED Weighted: 0.05

Np Likeness Score: -0.45

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