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

ID: ALA3627749

PubChem CID: 122192876

Max Phase: Preclinical

Molecular Formula: C33H35N5O6

Molecular Weight: 597.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)Nc1ccc(-c2cn(CCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)nn2)cc1

Standard InChI:  InChI=1S/C33H35N5O6/c1-33(2,3)44-32(42)34-22-16-14-21(15-17-22)29-19-38(37-36-29)18-8-13-28(30(39)40)35-31(41)43-20-27-25-11-6-4-9-23(25)24-10-5-7-12-26(24)27/h4-7,9-12,14-17,19,27-28H,8,13,18,20H2,1-3H3,(H,34,42)(H,35,41)(H,39,40)/t28-/m0/s1

Standard InChI Key:  WSTXXFRRXUUZFV-NDEPHWFRSA-N

Molfile:  

     RDKit          2D

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 41 44  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3627749

   ---

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: 597.67

Molecular Weight (Monoisotopic): 597.2587

AlogP: 6.06

#Rotatable Bonds: 10

Polar Surface Area: 144.67

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.67

CX Basic pKa: ┄

CX LogP: 6.06

CX LogD: 2.74

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -0.94

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