ID: ALA4869980

Max Phase: Preclinical

Molecular Formula: C47H61F9N12O13

Molecular Weight: 830.99

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNCCN1CCN(C(=O)CC2CCN(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

Standard InChI:  InChI=1S/C41H58N12O7.3C2HF3O2/c1-27(38(58)49-32(40(60)47-28(2)54)10-7-15-45-41(42)43)46-35(55)25-44-16-19-50-20-22-52(23-21-50)36(56)24-29-13-17-51(18-14-29)26-37(57)53-33-11-5-3-8-30(33)39(59)48-31-9-4-6-12-34(31)53;3*3-2(4,5)1(6)7/h3-6,8-9,11-12,27,29,32,44H,7,10,13-26H2,1-2H3,(H,46,55)(H,48,59)(H,49,58)(H4,42,43,45)(H,47,54,60);3*(H,6,7)/t27-,32-;;;/m0.../s1

Standard InChI Key:  FBDCWRDVRHCAFM-MQBHJHSHSA-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: 830.99

Molecular Weight (Monoisotopic): 830.4551

AlogP: -0.33

#Rotatable Bonds: 17

Polar Surface Area: 254.50

Molecular Species: BASE

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.53

CX Basic pKa: 11.96

CX LogP: -3.02

CX LogD: -5.56

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.06

Np Likeness Score: -0.76

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