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

ID: ALA4442355

Chembl Id: CHEMBL4442355

PubChem CID: 155515836

Max Phase: Preclinical

Molecular Formula: C31H30N4O5

Molecular Weight: 538.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc(NCCCOc3ccc(/C=C/C(=O)NO)cc3OC)cc3c2[nH]c2ccccc23)cc1

Standard InChI:  InChI=1S/C31H30N4O5/c1-38-22-12-10-21(11-13-22)30-31-24(23-6-3-4-7-25(23)33-31)19-28(34-30)32-16-5-17-40-26-14-8-20(18-27(26)39-2)9-15-29(36)35-37/h3-4,6-15,18-19,33,37H,5,16-17H2,1-2H3,(H,32,34)(H,35,36)/b15-9+

Standard InChI Key:  CCPFKWUNWBGWFI-OQLLNIDSSA-N

Alternative Forms

1. Parent:

   

   ALA4442355

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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: 538.60

Molecular Weight (Monoisotopic): 538.2216

AlogP: 5.80

#Rotatable Bonds: 11

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: 5.98

CX LogP: 4.71

CX LogD: 4.70

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.07

Np Likeness Score: -0.27

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