ID: ALA4466250

Max Phase: Preclinical

Molecular Formula: C41H42N10O8

Molecular Weight: 802.85

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(Cc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)NC(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C41H42N10O8/c52-37(23-29-11-5-2-6-12-29)46-50(27-32-26-49(47-45-32)33-15-17-34(18-16-33)51(58)59)41(57)48-20-8-14-36(48)40(56)44-35(22-30-13-7-19-42-25-30)39(55)43-31(24-38(53)54)21-28-9-3-1-4-10-28/h1-7,9-13,15-19,25-26,31,35-36H,8,14,20-24,27H2,(H,43,55)(H,44,56)(H,46,52)(H,53,54)/t31-,35-,36-/m0/s1

Standard InChI Key:  CGBMTHTTYSOKRY-AENKNVQRSA-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: 802.85

Molecular Weight (Monoisotopic): 802.3187

AlogP: 3.16

#Rotatable Bonds: 16

Polar Surface Area: 234.89

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 18

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: 5

Heavy Atoms: 59

QED Weighted: 0.08

Np Likeness Score: -0.97

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