ID: ALA4472130

Max Phase: Preclinical

Molecular Formula: C41H49N7O6

Molecular Weight: 735.89

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CCCN1C(=O)N(CC#CCN1CCCCC1)NC(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C41H49N7O6/c49-37(28-32-16-6-2-7-17-32)45-48(25-11-10-23-46-21-8-3-9-22-46)41(54)47-24-13-19-36(47)40(53)44-35(27-33-18-12-20-42-30-33)39(52)43-34(29-38(50)51)26-31-14-4-1-5-15-31/h1-2,4-7,12,14-18,20,30,34-36H,3,8-9,13,19,21-29H2,(H,43,52)(H,44,53)(H,45,49)(H,50,51)/t34-,35-,36-/m0/s1

Standard InChI Key:  QGVFPDSOZUMRCC-KVBYWJEESA-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: 735.89

Molecular Weight (Monoisotopic): 735.3744

AlogP: 2.96

#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: 8.00

CX LogP: 0.35

CX LogD: 0.31

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.15

Np Likeness Score: -0.57

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