N-(4-(4-(heptyloxy)naphthalen-1-yl)-1-hydroxy-2-(hydroxymethyl)butan-2-yl)acetamide

ID: ALA4760646

Chembl Id: CHEMBL4760646

PubChem CID: 162657430

Max Phase: Preclinical

Molecular Formula: C24H35NO4

Molecular Weight: 401.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCOc1ccc(CCC(CO)(CO)NC(C)=O)c2ccccc12

Standard InChI:  InChI=1S/C24H35NO4/c1-3-4-5-6-9-16-29-23-13-12-20(21-10-7-8-11-22(21)23)14-15-24(17-26,18-27)25-19(2)28/h7-8,10-13,26-27H,3-6,9,14-18H2,1-2H3,(H,25,28)

Standard InChI Key:  QPINGMVIDLGKAG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4760646

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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: 401.55

Molecular Weight (Monoisotopic): 401.2566

AlogP: 3.98

#Rotatable Bonds: 13

Polar Surface Area: 78.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.23

CX Basic pKa: ┄

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: 0.06

References

1. Gao F,Chen X,Lu J,Hu S,Xu H,Shi Y,Feng M,Ding J,Liu H,Luo C,Xie Z,Wang J.  (2021)  Discovery of novel ceramide analogs with favorable pharmacokinetic properties and combination with AKT inhibitor against colon cancer.,  215  [PMID:33592537] [10.1016/j.ejmech.2021.113274]

Source

Source(1):

• Scientific Literature