ID: ALA4567278

Max Phase: Preclinical

Molecular Formula: C40H44N6O6

Molecular Weight: 704.83

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(CN(NC(=O)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccnc2)C(=O)N[C@H](CC(=O)O)Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C40H44N6O6/c1-28-16-18-31(19-17-28)27-46(44-36(47)24-30-12-6-3-7-13-30)40(52)45-21-9-15-35(45)39(51)43-34(23-32-14-8-20-41-26-32)38(50)42-33(25-37(48)49)22-29-10-4-2-5-11-29/h2-8,10-14,16-20,26,33-35H,9,15,21-25,27H2,1H3,(H,42,50)(H,43,51)(H,44,47)(H,48,49)/t33-,34-,35-/m0/s1

Standard InChI Key:  JBYSVOYYAHGJGJ-IMKBVMFZSA-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: 704.83

Molecular Weight (Monoisotopic): 704.3322

AlogP: 3.98

#Rotatable Bonds: 14

Polar Surface Area: 161.04

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.07

CX Basic pKa: 4.98

CX LogP: 3.12

CX LogD: 0.97

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.14

Np Likeness Score: -0.52

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