ID: ALA4554667

Max Phase: Preclinical

Molecular Formula: C42H45N9O6

Molecular Weight: 771.88

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(-n2cc(CN(NC(=O)Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3cccnc3)C(=O)N[C@H](CC(=O)O)Cc3ccccc3)nn2)cc1

Standard InChI:  InChI=1S/C42H45N9O6/c1-29-16-18-35(19-17-29)50-27-34(46-48-50)28-51(47-38(52)24-31-12-6-3-7-13-31)42(57)49-21-9-15-37(49)41(56)45-36(23-32-14-8-20-43-26-32)40(55)44-33(25-39(53)54)22-30-10-4-2-5-11-30/h2-8,10-14,16-20,26-27,33,36-37H,9,15,21-25,28H2,1H3,(H,44,55)(H,45,56)(H,47,52)(H,53,54)/t33-,36-,37-/m0/s1

Standard InChI Key:  YYTZAEPEQCIRLF-WOFUPGFCSA-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: 771.88

Molecular Weight (Monoisotopic): 771.3493

AlogP: 3.56

#Rotatable Bonds: 15

Polar Surface Area: 191.75

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.07

CX Basic pKa: 4.98

CX LogP: 2.90

CX LogD: 0.76

Aromatic Rings: 5

Heavy Atoms: 57

QED Weighted: 0.12

Np Likeness Score: -0.87

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