ID: ALA4858774

Max Phase: Preclinical

Molecular Formula: C53H69F15N14O17

Molecular Weight: 889.08

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=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/C43H64N14O7.5C2HF3O2/c1-28(39(61)53-42(64)34(10-7-16-44)50-29(2)58)49-41(63)33(13-17-48-43(45)46)47-18-21-54-22-24-56(25-23-54)26-37(59)51-30-14-19-55(20-15-30)27-38(60)57-35-11-5-3-8-31(35)40(62)52-32-9-4-6-12-36(32)57;5*3-2(4,5)1(6)7/h3-6,8-9,11-12,28,30,33-34,47H,7,10,13-27,44H2,1-2H3,(H,49,63)(H,50,58)(H,51,59)(H,52,62)(H4,45,46,48)(H,53,61,64);5*(H,6,7)/t28-,33-,34-;;;;;/m0...../s1

Standard InChI Key:  JGRILCAPJREQOW-ROVXKKNJSA-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: 889.08

Molecular Weight (Monoisotopic): 888.5082

AlogP: -1.66

#Rotatable Bonds: 20

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: 11.38

CX Basic pKa: 15.28

CX LogP: -4.58

CX LogD: -8.49

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: -0.53

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