ID: ALA4587980

Max Phase: Preclinical

Molecular Formula: C39H43N7O6

Molecular Weight: 705.82

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@H]1C[C@@H](C(=O)N[C@@H](Cc2cccnc2)C(=O)N[C@H](CC(=O)O)Cc2ccccc2)N(C(=O)N(Cc2ccccc2)NC(=O)Cc2ccccc2)C1

Standard InChI:  InChI=1S/C39H43N7O6/c40-31-22-34(45(26-31)39(52)46(25-29-15-8-3-9-16-29)44-35(47)21-28-13-6-2-7-14-28)38(51)43-33(20-30-17-10-18-41-24-30)37(50)42-32(23-36(48)49)19-27-11-4-1-5-12-27/h1-18,24,31-34H,19-23,25-26,40H2,(H,42,50)(H,43,51)(H,44,47)(H,48,49)/t31-,32-,33-,34-/m0/s1

Standard InChI Key:  OVUKLPVNAOBTEP-CUPIEXAXSA-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: 705.82

Molecular Weight (Monoisotopic): 705.3275

AlogP: 2.61

#Rotatable Bonds: 14

Polar Surface Area: 187.06

Molecular Species: ZWITTERION

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.07

CX Basic pKa: 9.12

CX LogP: -0.04

CX LogD: -0.05

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.12

Np Likeness Score: -0.40

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