(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[4-(4-methoxyphenyl)-1H-1,2,3-triazol-1-yl]pentanoic acid

ID: ALA3627748

PubChem CID: 122192875

Max Phase: Preclinical

Molecular Formula: C29H28N4O5

Molecular Weight: 512.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cn(CCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)nn2)cc1

Standard InChI:  InChI=1S/C29H28N4O5/c1-37-20-14-12-19(13-15-20)27-17-33(32-31-27)16-6-11-26(28(34)35)30-29(36)38-18-25-23-9-4-2-7-21(23)22-8-3-5-10-24(22)25/h2-5,7-10,12-15,17,25-26H,6,11,16,18H2,1H3,(H,30,36)(H,34,35)/t26-/m0/s1

Standard InChI Key:  YIYDPFAVOAOMAW-SANMLTNESA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3627748

   ---

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: 512.57

Molecular Weight (Monoisotopic): 512.2060

AlogP: 4.73

#Rotatable Bonds: 10

Polar Surface Area: 115.57

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.66

CX Basic pKa: ┄

CX LogP: 4.99

CX LogD: 1.67

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.32

Np Likeness Score: -0.78

References

1. Cominetti MM, Goffin SA, Raffel E, Turner KD, Ramoutar JC, O'Connell MA, Howell LA, Searcey M..  (2015)  Identification of a new p53/MDM2 inhibitor motif inspired by studies of chlorofusin.,  25  (21): [PMID:26115576] [10.1016/j.bmcl.2015.06.014]

Source

Source(1):

• Scientific Literature