ID: ALA4527783

Max Phase: Preclinical

Molecular Formula: C39H37F5N6O6

Molecular Weight: 780.75

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(Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C39H37F5N6O6/c40-32-27(33(41)35(43)36(44)34(32)42)22-50(48-30(51)19-24-11-5-2-6-12-24)39(56)49-16-8-14-29(49)38(55)47-28(18-25-13-7-15-45-21-25)37(54)46-26(20-31(52)53)17-23-9-3-1-4-10-23/h1-7,9-13,15,21,26,28-29H,8,14,16-20,22H2,(H,46,54)(H,47,55)(H,48,51)(H,52,53)/t26-,28-,29-/m0/s1

Standard InChI Key:  UBUGFADHDWNTMA-ZXRKZBAXSA-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: 780.75

Molecular Weight (Monoisotopic): 780.2695

AlogP: 4.37

#Rotatable Bonds: 14

Polar Surface Area: 161.04

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.07

CX Basic pKa: 4.98

CX LogP: 3.32

CX LogD: 1.16

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.06

Np Likeness Score: -0.47

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