(S)-2-Acetamido-5-guanidino-N-((S)-5-guanidino-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)pentanamide tris(hydrotrifluoroacetate)

ID: ALA4439675

Chembl Id: CHEMBL4439675

PubChem CID: 155513985

Max Phase: Preclinical

Molecular Formula: C44H59F9N12O11

Molecular Weight: 760.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.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/C38H56N12O5.3C2HF3O2/c1-25(51)46-30(14-9-21-45-38(41)42)36(55)48-29(13-8-20-44-37(39)40)35(54)43-19-7-6-10-26-17-22-49(23-18-26)24-33(52)50-31-15-4-2-11-27(31)34(53)47-28-12-3-5-16-32(28)50;3*3-2(4,5)1(6)7/h2-5,11-12,15-16,26,29-30H,6-10,13-14,17-24H2,1H3,(H,43,54)(H,46,51)(H,47,53)(H,48,55)(H4,39,40,44)(H4,41,42,45);3*(H,6,7)/t29-,30-;;;/m0.../s1

Standard InChI Key:  SPUOFFASGFWXQK-BPTUYQQTSA-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: 760.94

Molecular Weight (Monoisotopic): 760.4497

AlogP: 1.43

#Rotatable Bonds: 19

Polar Surface Area: 263.75

Molecular Species: BASE

HBA: 8

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.42

CX Basic pKa: 12.13

CX LogP: -0.97

CX LogD: -5.45

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.06

Np Likeness Score: -0.22

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