ID: ALA4856659

Max Phase: Preclinical

Molecular Formula: C54H72F15N13O16

Molecular Weight: 874.11

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(CCCC2CCN(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/C44H67N13O6.5C2HF3O2/c1-30(40(60)53-43(63)36(12-7-18-45)51-31(2)58)50-42(62)35(15-19-49-44(46)47)48-20-24-55-27-25-54(26-28-55)21-8-9-32-16-22-56(23-17-32)29-39(59)57-37-13-5-3-10-33(37)41(61)52-34-11-4-6-14-38(34)57;5*3-2(4,5)1(6)7/h3-6,10-11,13-14,30,32,35-36,48H,7-9,12,15-29,45H2,1-2H3,(H,50,62)(H,51,58)(H,52,61)(H4,46,47,49)(H,53,60,63);5*(H,6,7)/t30-,35-,36+;;;;;/m0...../s1

Standard InChI Key:  PRPSLWLCCSUXRU-PFJBEOSVSA-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: 874.11

Molecular Weight (Monoisotopic): 873.5337

AlogP: 0.25

#Rotatable Bonds: 21

Polar Surface Area: 263.45

Molecular Species: BASE

HBA: 12

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.38

CX Basic pKa: 12.00

CX LogP: -2.20

CX LogD: -7.12

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.06

Np Likeness Score: -0.31

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