ID: ALA4534550

Max Phase: Preclinical

Molecular Formula: C35H38N6O7

Molecular Weight: 654.72

Molecule Type: Unknown

Representations

Canonical SMILES:  C#CCN(NC(=O)Cc1ccccc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@H](CC(=O)O)Cc1ccccc1

Standard InChI:  InChI=1S/C35H38N6O7/c1-2-16-41(39-31(43)19-25-12-7-4-8-13-25)35(48)40-23-28(42)21-30(40)34(47)38-29(18-26-14-9-15-36-22-26)33(46)37-27(20-32(44)45)17-24-10-5-3-6-11-24/h1,3-15,22,27-30,42H,16-21,23H2,(H,37,46)(H,38,47)(H,39,43)(H,44,45)/t27-,28-,29-,30-/m0/s1

Standard InChI Key:  SDFNWOQMCBATID-KRCBVYEFSA-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

Properties

Molecular Weight: 654.72

Molecular Weight (Monoisotopic): 654.2802

AlogP: 1.08

#Rotatable Bonds: 13

Polar Surface Area: 181.27

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.07

CX Basic pKa: 4.98

CX LogP: -0.04

CX LogD: -2.18

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.13

Np Likeness Score: -0.39

References

1. Mir FM, Atmuri NDP, Bourguet CB, Fores JR, Hou X, Chemtob S, Lubell WD..  (2019)  Paired Utility of Aza-Amino Acyl Proline and Indolizidinone Amino Acid Residues for Peptide Mimicry: Conception of Prostaglandin F2α Receptor Allosteric Modulators That Delay Preterm Birth.,  62  (9): [PMID:30932486] [10.1021/acs.jmedchem.9b00056]

Source

Source(1):

• Scientific Literature