ID: ALA4564254

Max Phase: Preclinical

Molecular Formula: C39H42N6O7

Molecular Weight: 706.80

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)N(Cc1ccccc1)NC(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C39H42N6O7/c46-32-23-34(44(26-32)39(52)45(25-29-15-8-3-9-16-29)43-35(47)21-28-13-6-2-7-14-28)38(51)42-33(20-30-17-10-18-40-24-30)37(50)41-31(22-36(48)49)19-27-11-4-1-5-12-27/h1-18,24,31-34,46H,19-23,25-26H2,(H,41,50)(H,42,51)(H,43,47)(H,48,49)/t31-,32-,33-,34-/m0/s1

Standard InChI Key:  MJOUXWWTQAKPBC-CUPIEXAXSA-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: 706.80

Molecular Weight (Monoisotopic): 706.3115

AlogP: 2.64

#Rotatable Bonds: 14

Polar Surface Area: 181.27

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.07

CX Basic pKa: 4.98

CX LogP: 1.45

CX LogD: -0.69

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.12

Np Likeness Score: -0.33

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