3-(2-((3s,5s,7s)-adamantan-1-ylamino)-1-(N-(4-(benzyloxy)benzyl)acetamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylic acid

ID: ALA4521788

PubChem CID: 155542750

Max Phase: Preclinical

Molecular Formula: C37H38ClN3O5

Molecular Weight: 640.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N(Cc1ccc(OCc2ccccc2)cc1)C(C(=O)NC12CC3CC(CC(C3)C1)C2)c1c(C(=O)O)[nH]c2cc(Cl)ccc12

Standard InChI:  InChI=1S/C37H38ClN3O5/c1-22(42)41(20-23-7-10-29(11-8-23)46-21-24-5-3-2-4-6-24)34(32-30-12-9-28(38)16-31(30)39-33(32)36(44)45)35(43)40-37-17-25-13-26(18-37)15-27(14-25)19-37/h2-12,16,25-27,34,39H,13-15,17-21H2,1H3,(H,40,43)(H,44,45)

Standard InChI Key:  MWAGCBXSLRYTRA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4521788

   ---

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

Calculated Properties

Molecular Weight: 640.18

Molecular Weight (Monoisotopic): 639.2500

AlogP: 7.27

#Rotatable Bonds: 10

Polar Surface Area: 111.73

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.56

CX Basic pKa: ┄

CX LogP: 5.91

CX LogD: 2.55

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -0.88

References

1. Neochoritis CG, Atmaj J, Twarda-Clapa A, Surmiak E, Skalniak L, Köhler LM, Muszak D, Kurpiewska K, Kalinowska-Tłuścik J, Beck B, Holak TA, Dömling A..  (2019)  Hitting on the move: Targeting intrinsically disordered protein states of the MDM2-p53 interaction.,  182  [PMID:31421630] [10.1016/j.ejmech.2019.111588]

Source

Source(1):

• Scientific Literature