ID: ALA4516596

Max Phase: Preclinical

Molecular Formula: C32H36N6O7

Molecular Weight: 616.68

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)NNC(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C32H36N6O7/c39-25-18-27(38(20-25)32(45)37-36-28(40)16-22-10-5-2-6-11-22)31(44)35-26(15-23-12-7-13-33-19-23)30(43)34-24(17-29(41)42)14-21-8-3-1-4-9-21/h1-13,19,24-27,39H,14-18,20H2,(H,34,43)(H,35,44)(H,36,40)(H,37,45)(H,41,42)/t24-,25-,26-,27-/m0/s1

Standard InChI Key:  MGCQMEFSXUIKHD-FWEHEUNISA-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: 616.68

Molecular Weight (Monoisotopic): 616.2645

AlogP: 0.73

#Rotatable Bonds: 12

Polar Surface Area: 190.06

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.07

CX Basic pKa: 4.98

CX LogP: -0.49

CX LogD: -2.64

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -0.56

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