ID: ALA4535093

Max Phase: Preclinical

Molecular Formula: C35H39N5O6

Molecular Weight: 625.73

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CC[C@H]2CC[C@H](NC(=O)Cc3ccccc3)C(=O)N21

Standard InChI:  InChI=1S/C35H39N5O6/c41-31(20-24-10-5-2-6-11-24)38-28-15-13-27-14-16-30(40(27)35(28)46)34(45)39-29(19-25-12-7-17-36-22-25)33(44)37-26(21-32(42)43)18-23-8-3-1-4-9-23/h1-12,17,22,26-30H,13-16,18-21H2,(H,37,44)(H,38,41)(H,39,45)(H,42,43)/t26-,27+,28-,29-,30-/m0/s1

Standard InChI Key:  HICVXOMTGSGJJZ-RULDIGERSA-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: 625.73

Molecular Weight (Monoisotopic): 625.2900

AlogP: 2.19

#Rotatable Bonds: 13

Polar Surface Area: 157.80

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.07

CX Basic pKa: 4.98

CX LogP: 1.15

CX LogD: -0.99

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.23

Np Likeness Score: -0.35

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