ID: ALA4852079

Max Phase: Preclinical

Molecular Formula: C54H71F15N14O17

Molecular Weight: 903.10

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](CCCN)C(=O)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/C44H66N14O7.5C2HF3O2/c1-29(40(62)54-43(65)35(11-7-17-45)51-30(2)59)50-42(64)34(12-8-18-49-44(46)47)48-19-22-55-23-25-57(26-24-55)27-38(60)52-31-15-20-56(21-16-31)28-39(61)58-36-13-5-3-9-32(36)41(63)53-33-10-4-6-14-37(33)58;5*3-2(4,5)1(6)7/h3-6,9-10,13-14,29,31,34-35,48H,7-8,11-12,15-28,45H2,1-2H3,(H,50,64)(H,51,59)(H,52,60)(H,53,63)(H4,46,47,49)(H,54,62,65);5*(H,6,7)/t29-,34-,35-;;;;;/m0...../s1

Standard InChI Key:  XSCKMPDMAVLDAH-XAJDFITESA-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: 903.10

Molecular Weight (Monoisotopic): 902.5239

AlogP: -1.27

#Rotatable Bonds: 21

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: 11.98

CX LogP: -4.05

CX LogD: -8.32

Aromatic Rings: 2

Heavy Atoms: 65

QED Weighted: 0.04

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