ID: ALA4516169

Max Phase: Preclinical

Molecular Formula: C42H40N6O6

Molecular Weight: 724.82

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1ccc(C2=C3CC[C@@H](C(=O)N[C@@H](Cc4cccnc4)C(=O)N[C@H](CC(=O)O)Cc4ccccc4)N3C(=O)[C@@H](NC(=O)Cc3ccccc3)C2)cc1

Standard InChI:  InChI=1S/C42H40N6O6/c43-25-29-13-15-31(16-14-29)33-24-35(46-38(49)22-28-10-5-2-6-11-28)42(54)48-36(33)17-18-37(48)41(53)47-34(21-30-12-7-19-44-26-30)40(52)45-32(23-39(50)51)20-27-8-3-1-4-9-27/h1-16,19,26,32,34-35,37H,17-18,20-24H2,(H,45,52)(H,46,49)(H,47,53)(H,50,51)/t32-,34-,35-,37-/m0/s1

Standard InChI Key:  KMOHHWAUDZFYEE-OXSNFKKISA-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: 724.82

Molecular Weight (Monoisotopic): 724.3009

AlogP: 3.72

#Rotatable Bonds: 14

Polar Surface Area: 181.59

Molecular Species: ACID

HBA: 7

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: 2.19

CX LogD: 0.05

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.15

Np Likeness Score: -0.49

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