(S)-2-((S)-2-Acetamido-3-(4-hydroxyphenyl)propanamido)-6-amino-N-(4-(1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)hexanamide bis(hydrotrifluoroacetate)

ID: ALA4544820

Chembl Id: CHEMBL4544820

PubChem CID: 155552922

Max Phase: Preclinical

Molecular Formula: C45H55F6N7O10

Molecular Weight: 739.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C41H53N7O6.2C2HF3O2/c1-28(49)44-35(26-30-16-18-31(50)19-17-30)41(54)46-34(13-6-8-22-42)40(53)43-23-9-7-10-29-20-24-47(25-21-29)27-38(51)48-36-14-4-2-11-32(36)39(52)45-33-12-3-5-15-37(33)48;2*3-2(4,5)1(6)7/h2-5,11-12,14-19,29,34-35,50H,6-10,13,20-27,42H2,1H3,(H,43,53)(H,44,49)(H,45,52)(H,46,54);2*(H,6,7)/t34-,35-;;/m0../s1

Standard InChI Key:  IKZQUGCXKOIVLF-CZZKCPPWSA-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: 739.92

Molecular Weight (Monoisotopic): 739.4057

AlogP: 3.98

#Rotatable Bonds: 17

Polar Surface Area: 186.20

Molecular Species: BASE

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.42

CX Basic pKa: 10.28

CX LogP: 1.80

CX LogD: -0.06

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.11

Np Likeness Score: -0.16

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