ID: ALA4564213

Max Phase: Preclinical

Molecular Formula: C41H41N5O6

Molecular Weight: 699.81

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CCC2=C(c3ccccc3)C[C@H](NC(=O)Cc3ccccc3)C(=O)N21

Standard InChI:  InChI=1S/C41H41N5O6/c47-37(23-28-13-6-2-7-14-28)44-34-25-32(30-16-8-3-9-17-30)35-18-19-36(46(35)41(34)52)40(51)45-33(22-29-15-10-20-42-26-29)39(50)43-31(24-38(48)49)21-27-11-4-1-5-12-27/h1-17,20,26,31,33-34,36H,18-19,21-25H2,(H,43,50)(H,44,47)(H,45,51)(H,48,49)/t31-,33-,34-,36-/m0/s1

Standard InChI Key:  VXHCGVMBJUFXIO-OMPCMIHXSA-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: 699.81

Molecular Weight (Monoisotopic): 699.3057

AlogP: 3.84

#Rotatable Bonds: 14

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: 2.33

CX LogD: 0.19

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.16

Np Likeness Score: -0.31

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