ID: ALA4762881

Max Phase: Preclinical

Molecular Formula: C29H36N4O6

Molecular Weight: 536.63

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@H]1CC/C=C\CC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C29H36N4O6/c30-24-9-3-1-2-4-10-25(29(39)31-18-21-8-6-5-7-20(21)16-27(36)37)33-26(35)17-22(32-28(24)38)15-19-11-13-23(34)14-12-19/h1-2,5-8,11-14,22,24-25,34H,3-4,9-10,15-18,30H2,(H,31,39)(H,32,38)(H,33,35)(H,36,37)/b2-1-/t22-,24-,25-/m0/s1

Standard InChI Key:  QUJXIMWUJGTUEG-HEFVDKNTSA-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: 536.63

Molecular Weight (Monoisotopic): 536.2635

AlogP: 1.70

#Rotatable Bonds: 7

Polar Surface Area: 170.85

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.22

CX Basic pKa: 8.39

CX LogP: -0.59

CX LogD: -0.63

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: 0.33

References

1. Barlow, Nicholas, Vanga, Sudarsana Reddy, Savmarker, Jonas, Sandstrom, Anja, Burns, Peta, Hallberg, Anders, Aqvist, Johan, Gutierrez-de-Teran, Hugo, Hallberg, Mathias, Larhed, Mats, Chai, Siew Yeen, Thompson, Philip E..  (2020)  Macrocyclic peptidomimetics as inhibitors of insulin-regulated aminopeptidase (IRAP),  11  (2): [PMID:33479630] [10.1039/c9md00485h]

Source

Source(1):

• Scientific Literature