ID: ALA4871563

Max Phase: Preclinical

Molecular Formula: C55H73F15N14O17

Molecular Weight: 917.13

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(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.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C45H68N14O7.5C2HF3O2/c1-30(41(63)55-36(12-7-8-18-46)44(66)52-31(2)60)51-43(65)35(13-9-19-50-45(47)48)49-20-23-56-24-26-58(27-25-56)28-39(61)53-32-16-21-57(22-17-32)29-40(62)59-37-14-5-3-10-33(37)42(64)54-34-11-4-6-15-38(34)59;5*3-2(4,5)1(6)7/h3-6,10-11,14-15,30,32,35-36,49H,7-9,12-13,16-29,46H2,1-2H3,(H,51,65)(H,53,61)(H,54,64)(H,55,63)(H4,47,48,50)(H,52,60,66);5*(H,6,7)/t30-,35-,36-;;;;;/m0...../s1

Standard InChI Key:  QEDPLVNWJHQACU-DMWVGKOKSA-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: 917.13

Molecular Weight (Monoisotopic): 916.5395

AlogP: -0.88

#Rotatable Bonds: 22

Polar Surface Area: 292.55

Molecular Species: BASE

HBA: 13

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.56

CX Basic pKa: 11.99

CX LogP: -3.48

CX LogD: -8.33

Aromatic Rings: 2

Heavy Atoms: 66

QED Weighted: 0.04

Np Likeness Score: -0.54

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