ID: ALA4874785

Max Phase: Preclinical

Molecular Formula: C45H59F9N14O13

Molecular Weight: 832.97

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NCC(=O)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)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/C39H56N14O7.3C2HF3O2/c1-23(34(57)51-29(37(60)48-24(2)54)12-8-18-45-39(42)43)47-36(59)28(11-7-17-44-38(40)41)46-21-32(55)49-25-15-19-52(20-16-25)22-33(56)53-30-13-5-3-9-26(30)35(58)50-27-10-4-6-14-31(27)53;3*3-2(4,5)1(6)7/h3-6,9-10,13-14,23,25,28-29,46H,7-8,11-12,15-22H2,1-2H3,(H,47,59)(H,49,55)(H,50,58)(H,51,57)(H4,40,41,44)(H4,42,43,45)(H,48,54,60);3*(H,6,7)/t23-,28+,29-;;;/m0.../s1

Standard InChI Key:  BXNMTJSTNGIVGO-BWFPXXJBSA-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: 832.97

Molecular Weight (Monoisotopic): 832.4456

AlogP: -1.37

#Rotatable Bonds: 19

Polar Surface Area: 321.95

Molecular Species: BASE

HBA: 11

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.53

CX Basic pKa: 12.14

CX LogP: -4.35

CX LogD: -8.42

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.04

Np Likeness Score: -0.51

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