N-(2-(dimethylamino)ethyl)-N-(4-(hydroxycarbamoyl)benzyl)-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

ID: ALA4533956

PubChem CID: 155546987

Max Phase: Preclinical

Molecular Formula: C31H31N5O4

Molecular Weight: 537.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc(C(=O)N(CCN(C)C)Cc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1

Standard InChI:  InChI=1S/C31H31N5O4/c1-35(2)16-17-36(19-20-8-10-22(11-9-20)30(37)34-39)31(38)27-18-25-24-6-4-5-7-26(24)32-29(25)28(33-27)21-12-14-23(40-3)15-13-21/h4-15,18,32,39H,16-17,19H2,1-3H3,(H,34,37)

Standard InChI Key:  XBDRSVDDESRGNN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 38 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4533956

   ---

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: 537.62

Molecular Weight (Monoisotopic): 537.2376

AlogP: 4.71

#Rotatable Bonds: 9

Polar Surface Area: 110.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.15

CX Basic pKa: 8.36

CX LogP: 3.64

CX LogD: 2.92

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -0.87

References

1. Sangwan R, Rajan R, Mandal PK..  (2018)  HDAC as onco target: Reviewing the synthetic approaches with SAR study of their inhibitors.,  158  [PMID:30245394] [10.1016/j.ejmech.2018.08.073]

2. Liu W, Liang Y, Si X..  (2020)  Hydroxamic acid hybrids as the potential anticancer agents: An Overview.,  205  [PMID:32791404] [10.1016/j.ejmech.2020.112679]

3. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R..  (2021)  β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy.,  64  (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887]

Source

Source(1):

• Scientific Literature