(S)-2-Acetamido-N1-((S)-4-methyl-1-oxo-1-((4-(1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)amino)pentan-2-yl)pentanediamide hydrotrifluoroacetate

ID: ALA4563530

Chembl Id: CHEMBL4563530

PubChem CID: 155559290

Max Phase: Preclinical

Molecular Formula: C39H52F3N7O8

Molecular Weight: 689.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C37H51N7O6.C2HF3O2/c1-24(2)22-30(42-37(50)29(40-25(3)45)15-16-33(38)46)36(49)39-19-9-8-10-26-17-20-43(21-18-26)23-34(47)44-31-13-6-4-11-27(31)35(48)41-28-12-5-7-14-32(28)44;3-2(4,5)1(6)7/h4-7,11-14,24,26,29-30H,8-10,15-23H2,1-3H3,(H2,38,46)(H,39,49)(H,40,45)(H,41,48)(H,42,50);(H,6,7)/t29-,30-;/m0./s1

Standard InChI Key:  IRXFVMCDYWNOEW-PNHSAAKESA-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

Calculated Properties

Molecular Weight: 689.86

Molecular Weight (Monoisotopic): 689.3901

AlogP: 3.22

#Rotatable Bonds: 16

Polar Surface Area: 183.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.44

CX Basic pKa: 7.22

CX LogP: 1.51

CX LogD: 1.29

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: -0.37

References

1. Pegoli A, Wifling D, Gruber CG, She X, Hübner H, Bernhardt G, Gmeiner P, Keller M..  (2019)  Conjugation of Short Peptides to Dibenzodiazepinone-Type Muscarinic Acetylcholine Receptor Ligands Determines M₂R Selectivity.,  62  (11): [PMID:31074983] [10.1021/acs.jmedchem.8b01967]

Source

Source(1):

• Scientific Literature