ID: ALA5189409

Chembl Id: CHEMBL5189409

PubChem CID: 168281642

Max Phase: Preclinical

Molecular Formula: C38H33ClF3N9O7

Molecular Weight: 820.19

Names and Identifiers

Canonical SMILES:  O=C(O)CC[C@H](NC(=O)[C@H](Cc1nnn[nH]1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2c(Cl)cccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C38H33ClF3N9O7/c39-26-6-3-7-27-25(26)18-30(44-27)36(56)46-29(17-20-8-9-21-4-1-2-5-22(21)16-20)35(55)47-31(19-32-48-50-51-49-32)37(57)45-28(14-15-33(52)53)34(54)43-23-10-12-24(13-11-23)58-38(40,41)42/h1-13,16,18,28-29,31,44H,14-15,17,19H2,(H,43,54)(H,45,57)(H,46,56)(H,47,55)(H,52,53)(H,48,49,50,51)/t28-,29-,31-/m0/s1

Standard InChI Key:  GFKMAMBPWANCBQ-QMOZSOIISA-N

Alternative Forms

1. Parent:

   

   ALA5189409

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 820.19

Molecular Weight (Monoisotopic): 819.2144

AlogP: 4.44

#Rotatable Bonds: 16

Polar Surface Area: 233.18

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.60

CX Basic pKa: ┄

CX LogP: 4.74

CX LogD: -0.17

Aromatic Rings: 6

Heavy Atoms: 58

QED Weighted: 0.07

Np Likeness Score: -0.83

References

1. Li Petri G, Di Martino S, De Rosa M..  (2022)  Peptidomimetics: An Overview of Recent Medicinal Chemistry Efforts toward the Discovery of Novel Small Molecule Inhibitors.,  65  (11.0): [PMID:35604326] [10.1021/acs.jmedchem.2c00123]

Source

Source(1):

• Scientific Literature