ID: ALA4447008

Max Phase: Preclinical

Molecular Formula: C35H40N6O6

Molecular Weight: 640.74

Molecule Type: Unknown

Representations

Canonical SMILES:  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/C35H40N6O6/c36-25-10-8-23(9-11-25)19-31(42)39-28-14-12-27-13-15-30(41(27)35(28)47)34(46)40-29(18-24-7-4-16-37-21-24)33(45)38-26(20-32(43)44)17-22-5-2-1-3-6-22/h1-11,16,21,26-30H,12-15,17-20,36H2,(H,38,45)(H,39,42)(H,40,46)(H,43,44)/t26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  BMWCFQUQGZJLEG-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: 640.74

Molecular Weight (Monoisotopic): 640.3009

AlogP: 1.77

#Rotatable Bonds: 13

Polar Surface Area: 183.82

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.80

CX Basic pKa: 5.05

CX LogP: 0.09

CX LogD: -1.81

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.18

Np Likeness Score: -0.35

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