ID: ALA5201949

PubChem CID: 168292314

Max Phase: Preclinical

Molecular Formula: C46H74N4O3S

Molecular Weight: 763.19

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCS[C@H]1C[C@@H](C(=O)NC(c2ccccc2)c2ccccc2)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1

Standard InChI:  InChI=1S/C46H74N4O3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-33-54-39-34-40(50(35-39)45(53)42(46(3,4)5)49-43(51)36(2)47-6)44(52)48-41(37-29-24-22-25-30-37)38-31-26-23-27-32-38/h22-27,29-32,36,39-42,47H,7-21,28,33-35H2,1-6H3,(H,48,52)(H,49,51)/t36-,39-,40-,42+/m0/s1

Standard InChI Key:  MTURQHUSZGNUSV-YGQOZTRCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5201949

   ---

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: 763.19

Molecular Weight (Monoisotopic): 762.5482

AlogP: 10.00

#Rotatable Bonds: 26

Polar Surface Area: 90.54

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.35

CX Basic pKa: 8.60

CX LogP: 11.00

CX LogD: 9.77

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.08

Np Likeness Score: -0.12

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