N1-((S)-1-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N4-(4-hydroxyphenyl)succinamide

ID: ALA1761667

Chembl Id: CHEMBL1761667

PubChem CID: 52918184

Max Phase: Preclinical

Molecular Formula: C30H31N5O6

Molecular Weight: 557.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)Nc1ccc(O)cc1

Standard InChI:  InChI=1S/C30H31N5O6/c31-29(40)25(15-18-5-9-21(36)10-6-18)35-30(41)26(16-19-17-32-24-4-2-1-3-23(19)24)34-28(39)14-13-27(38)33-20-7-11-22(37)12-8-20/h1-12,17,25-26,32,36-37H,13-16H2,(H2,31,40)(H,33,38)(H,34,39)(H,35,41)/t25-,26-/m0/s1

Standard InChI Key:  ITIAYPYIEGSURZ-UIOOFZCWSA-N

Alternative Forms

1. Parent:

   

   ALA1761667

   N1-((S)-1-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N4-(4-hydroxyphenyl)succinamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 557.61

Molecular Weight (Monoisotopic): 557.2274

AlogP: 2.24

#Rotatable Bonds: 12

Polar Surface Area: 186.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.18

CX Basic pKa:

CX LogP: 1.96

CX LogD: 1.95

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.13

Np Likeness Score: -0.33

References

1. Park S, Hyun S, Do SI, Yu J..  (2011)  Selective α-glucosidase substrates and inhibitors containing short aromatic peptidyl moieties.,  21  (8): [PMID:21397496] [10.1016/j.bmcl.2011.02.062]

Source

Source(1):

• Scientific Literature