(S)-2-Acetamido-6-amino-N-((S)-1-(((S)-5-guanidino-1-oxo-1-((2-(4-(4-(1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)piperazin-1-yl)ethyl)amino)pentan-2-yl)amino)-1-oxopropan-2-yl)hexanamide pentakis(hydrotrifluoroacetate)

ID: ALA4582879

Chembl Id: CHEMBL4582879

PubChem CID: 155566289

Max Phase: Preclinical

Molecular Formula: C57H78F15N13O16

Molecular Weight: 916.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCN(CCCCC2CCN(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/C47H73N13O6.5C2HF3O2/c1-33(53-46(66)39(54-34(2)61)15-7-9-21-48)43(63)56-38(16-11-22-52-47(49)50)45(65)51-23-27-58-30-28-57(29-31-58)24-10-8-12-35-19-25-59(26-20-35)32-42(62)60-40-17-5-3-13-36(40)44(64)55-37-14-4-6-18-41(37)60;5*3-2(4,5)1(6)7/h3-6,13-14,17-18,33,35,38-39H,7-12,15-16,19-32,48H2,1-2H3,(H,51,65)(H,53,66)(H,54,61)(H,55,64)(H,56,63)(H4,49,50,52);5*(H,6,7)/t33-,38-,39-;;;;;/m0...../s1

Standard InChI Key:  ODQRSVBGWMYGDJ-CPEAVJPRSA-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: 916.19

Molecular Weight (Monoisotopic): 915.5807

AlogP: 1.42

#Rotatable Bonds: 24

Polar Surface Area: 263.45

Molecular Species: BASE

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.12

CX Basic pKa: 11.77

CX LogP: -0.68

CX LogD: -6.44

Aromatic Rings: 2

Heavy Atoms: 66

QED Weighted: 0.04

Np Likeness Score: -0.33

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