N-hydroxy-3-(3-methoxy-4-(2-(1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-ylamino)ethoxy)phenyl)acrylamide

ID: ALA4555936

PubChem CID: 155557341

Max Phase: Preclinical

Molecular Formula: C30H28N4O5

Molecular Weight: 524.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc(NCCOc3ccc(/C=C/C(=O)NO)cc3OC)cc3c2[nH]c2ccccc23)cc1

Standard InChI:  InChI=1S/C30H28N4O5/c1-37-21-11-9-20(10-12-21)29-30-23(22-5-3-4-6-24(22)32-30)18-27(33-29)31-15-16-39-25-13-7-19(17-26(25)38-2)8-14-28(35)34-36/h3-14,17-18,32,36H,15-16H2,1-2H3,(H,31,33)(H,34,35)/b14-8+

Standard InChI Key:  ZTZXPNUEFFOZFT-RIYZIHGNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4555936

   ---

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: 524.58

Molecular Weight (Monoisotopic): 524.2060

AlogP: 5.41

#Rotatable Bonds: 10

Polar Surface Area: 117.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.56

CX Basic pKa: 5.96

CX LogP: 4.65

CX LogD: 4.64

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.08

Np Likeness Score: -0.28

References

1. Ling Y, Li Y, Zhu R, Qian J, Liu J, Gao W, Meng C, Miao J, Xiong B, Qiu X, Ling C, Dai H, Zhang Y..  (2019)  Hydroxamic Acid Derivatives of β-Carboline/Hydroxycinnamic Acid Hybrids Inducing Apoptosis and Autophagy through the PI3K/Akt/mTOR Pathways.,  82  (6): [PMID:31120744] [10.1021/acs.jnatprod.8b00843]

Source

Source(1):

• Scientific Literature