ID: ALA4847458

Max Phase: Preclinical

Molecular Formula: C39H49F6N11O11

Molecular Weight: 733.83

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C35H47N11O7.2C2HF3O2/c1-21(32(51)44-26(34(53)41-22(2)47)10-7-15-39-35(36)37)40-29(48)18-38-19-30(49)42-23-13-16-45(17-14-23)20-31(50)46-27-11-5-3-8-24(27)33(52)43-25-9-4-6-12-28(25)46;2*3-2(4,5)1(6)7/h3-6,8-9,11-12,21,23,26,38H,7,10,13-20H2,1-2H3,(H,40,48)(H,42,49)(H,43,52)(H,44,51)(H4,36,37,39)(H,41,47,53);2*(H,6,7)/t21-,26-;;/m0../s1

Standard InChI Key:  DUZQMRRXRBMKDI-OWXRPFKXSA-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: 733.83

Molecular Weight (Monoisotopic): 733.3660

AlogP: -1.00

#Rotatable Bonds: 15

Polar Surface Area: 260.05

Molecular Species: BASE

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.51

CX Basic pKa: 11.94

CX LogP: -3.87

CX LogD: -5.68

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.06

Np Likeness Score: -0.64

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