ID: ALA4522309

Max Phase: Preclinical

Molecular Formula: C35H38N8O6

Molecular Weight: 666.74

Molecule Type: Unknown

Representations

Canonical SMILES:  [N-]=[N+]=Nc1ccc(CC(=O)N[C@H]2CC[C@H]3CC[C@@H](C(=O)N[C@@H](Cc4cccnc4)C(=O)N[C@H](CC(=O)O)Cc4ccccc4)N3C2=O)cc1

Standard InChI:  InChI=1S/C35H38N8O6/c36-42-41-25-10-8-23(9-11-25)19-31(44)39-28-14-12-27-13-15-30(43(27)35(28)49)34(48)40-29(18-24-7-4-16-37-21-24)33(47)38-26(20-32(45)46)17-22-5-2-1-3-6-22/h1-11,16,21,26-30H,12-15,17-20H2,(H,38,47)(H,39,44)(H,40,48)(H,45,46)/t26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  GYTAPUWEFJKZGG-IIZANFQQSA-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: 666.74

Molecular Weight (Monoisotopic): 666.2914

AlogP: 3.13

#Rotatable Bonds: 14

Polar Surface Area: 206.56

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -10.45

CX Basic pKa: 4.98

CX LogP: 1.35

CX LogD: -0.68

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.11

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