ID: ALA4540556

Max Phase: Preclinical

Molecular Formula: C32H35FN6O6

Molecular Weight: 618.67

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](F)CN1C(=O)NNC(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C32H35FN6O6/c33-24-17-27(39(20-24)32(45)38-37-28(40)16-22-10-5-2-6-11-22)31(44)36-26(15-23-12-7-13-34-19-23)30(43)35-25(18-29(41)42)14-21-8-3-1-4-9-21/h1-13,19,24-27H,14-18,20H2,(H,35,43)(H,36,44)(H,37,40)(H,38,45)(H,41,42)/t24-,25-,26-,27-/m0/s1

Standard InChI Key:  NWKFTDFJRBZLEG-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: 618.67

Molecular Weight (Monoisotopic): 618.2602

AlogP: 1.71

#Rotatable Bonds: 12

Polar Surface Area: 169.83

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.07

CX Basic pKa: 4.98

CX LogP: 0.40

CX LogD: -1.74

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -0.63

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