ID: ALA4537648

Max Phase: Preclinical

Molecular Formula: C32H37N7O6

Molecular Weight: 615.69

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)NNC(=O)Cc2ccccc2)C1

Standard InChI:  InChI=1S/C32H37N7O6/c33-24-17-27(39(20-24)32(45)38-37-28(40)16-22-10-5-2-6-11-22)31(44)36-26(15-23-12-7-13-34-19-23)30(43)35-25(18-29(41)42)14-21-8-3-1-4-9-21/h1-13,19,24-27H,14-18,20,33H2,(H,35,43)(H,36,44)(H,37,40)(H,38,45)(H,41,42)/t24-,25+,26+,27+/m1/s1

Standard InChI Key:  HBGSSQXSYTUVEF-WKAQUBQDSA-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: 615.69

Molecular Weight (Monoisotopic): 615.2805

AlogP: 0.70

#Rotatable Bonds: 12

Polar Surface Area: 195.85

Molecular Species: ZWITTERION

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.07

CX Basic pKa: 9.07

CX LogP: -1.99

CX LogD: -2.00

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -0.65

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