ID: ALA4540874

Max Phase: Preclinical

Molecular Formula: C35H39N5O7

Molecular Weight: 641.73

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)[C@H]2CC[C@H](NC(=O)Cc3ccccc3)C(=O)N21

Standard InChI:  InChI=1S/C35H39N5O7/c41-30-20-29(40-28(30)14-13-26(35(40)47)38-31(42)18-23-10-5-2-6-11-23)34(46)39-27(17-24-12-7-15-36-21-24)33(45)37-25(19-32(43)44)16-22-8-3-1-4-9-22/h1-12,15,21,25-30,41H,13-14,16-20H2,(H,37,45)(H,38,42)(H,39,46)(H,43,44)/t25-,26-,27-,28+,29-,30+/m0/s1

Standard InChI Key:  HMXITAATADYYOT-UQJDXYMZSA-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: 641.73

Molecular Weight (Monoisotopic): 641.2849

AlogP: 1.16

#Rotatable Bonds: 13

Polar Surface Area: 178.03

Molecular Species: ACID

HBA: 7

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: 0.00

CX LogD: -2.14

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.18

Np Likeness Score: -0.07

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