ID: ALA4862996

Max Phase: Preclinical

Molecular Formula: C56H76F15N13O16

Molecular Weight: 902.16

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(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/C46H71N13O6.5C2HF3O2/c1-32(42(62)55-38(14-7-8-20-47)45(65)53-33(2)60)52-44(64)37(15-9-21-51-46(48)49)50-22-26-57-29-27-56(28-30-57)23-10-11-34-18-24-58(25-19-34)31-41(61)59-39-16-5-3-12-35(39)43(63)54-36-13-4-6-17-40(36)59;5*3-2(4,5)1(6)7/h3-6,12-13,16-17,32,34,37-38,50H,7-11,14-15,18-31,47H2,1-2H3,(H,52,64)(H,54,63)(H,55,62)(H4,48,49,51)(H,53,60,65);5*(H,6,7)/t32-,37-,38-;;;;;/m0...../s1

Standard InChI Key:  LFYXFYWCCDXVIA-YFUOVJHYSA-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: 902.16

Molecular Weight (Monoisotopic): 901.5650

AlogP: 1.03

#Rotatable Bonds: 23

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: 6.97

CX Basic pKa: 13.51

CX LogP: -1.10

CX LogD: -6.87

Aromatic Rings: 2

Heavy Atoms: 65

QED Weighted: 0.04

Np Likeness Score: -0.32

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