ID: ALA4787513

Max Phase: Preclinical

Molecular Formula: C28H35N5O7

Molecular Weight: 553.62

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C28H35N5O7/c29-22-11-12-30-24(35)10-9-23(28(40)31-16-19-4-2-1-3-18(19)14-26(37)38)33-25(36)15-20(32-27(22)39)13-17-5-7-21(34)8-6-17/h1-8,20,22-23,34H,9-16,29H2,(H,30,35)(H,31,40)(H,32,39)(H,33,36)(H,37,38)/t20-,22-,23-/m0/s1

Standard InChI Key:  QXXQYOLAIXPCDN-PMVMPFDFSA-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: 553.62

Molecular Weight (Monoisotopic): 553.2536

AlogP: -0.13

#Rotatable Bonds: 7

Polar Surface Area: 199.95

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.22

CX Basic pKa: 7.99

CX LogP: -3.10

CX LogD: -3.19

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: 0.31

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