(S)-2-((S)-2-((S)-2-Acetamido-3-(4-hydroxyphenyl)propanamido)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: ALA4543584

Chembl Id: CHEMBL4543584

PubChem CID: 155543344

Max Phase: Preclinical

Molecular Formula: C48H60F6N8O11

Molecular Weight: 811.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)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/C44H58N8O7.2C2HF3O2/c1-29(47-44(59)37(48-30(2)53)27-32-17-19-33(54)20-18-32)41(56)50-36(14-7-9-23-45)43(58)46-24-10-8-11-31-21-25-51(26-22-31)28-40(55)52-38-15-5-3-12-34(38)42(57)49-35-13-4-6-16-39(35)52;2*3-2(4,5)1(6)7/h3-6,12-13,15-20,29,31,36-37,54H,7-11,14,21-28,45H2,1-2H3,(H,46,58)(H,47,59)(H,48,53)(H,49,57)(H,50,56);2*(H,6,7)/t29-,36-,37-;;/m0../s1

Standard InChI Key:  XRLGTNPOIHSCND-FBBMDGLLSA-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: 811.00

Molecular Weight (Monoisotopic): 810.4428

AlogP: 3.49

#Rotatable Bonds: 19

Polar Surface Area: 215.30

Molecular Species: BASE

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.42

CX Basic pKa: 10.28

CX LogP: 1.26

CX LogD: -0.60

Aromatic Rings: 3

Heavy Atoms: 59

QED Weighted: 0.09

Np Likeness Score: -0.17

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