ID: ALA4591723

Max Phase: Preclinical

Molecular Formula: C38H45N7O6

Molecular Weight: 695.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CC#CCN(NC(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@H](CC(=O)O)Cc1ccccc1

Standard InChI:  InChI=1S/C38H45N7O6/c1-43(2)20-9-10-22-45(42-34(46)25-29-15-7-4-8-16-29)38(51)44-21-12-18-33(44)37(50)41-32(24-30-17-11-19-39-27-30)36(49)40-31(26-35(47)48)23-28-13-5-3-6-14-28/h3-8,11,13-17,19,27,31-33H,12,18,20-26H2,1-2H3,(H,40,49)(H,41,50)(H,42,46)(H,47,48)/t31-,32-,33-/m0/s1

Standard InChI Key:  KURJXWIRASBJKT-ZDCRTTOTSA-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: 695.82

Molecular Weight (Monoisotopic): 695.3431

AlogP: 2.04

#Rotatable Bonds: 14

Polar Surface Area: 164.28

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.07

CX Basic pKa: 7.98

CX LogP: -0.49

CX LogD: -0.54

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.15

Np Likeness Score: -0.44

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