(S)-18-((4-hydroxy-3-methoxybenzyl)amino)-18-oxooctadec-9-en-7-yl 2-phenylacetate

ID: ALA5287402

Max Phase: Preclinical

Molecular Formula: C34H49NO5

Molecular Weight: 551.77

Names and Identifiers

Canonical SMILES:  CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1)OC(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C34H49NO5/c1-3-4-5-15-20-30(40-34(38)26-28-18-13-12-14-19-28)21-16-10-8-6-7-9-11-17-22-33(37)35-27-29-23-24-31(36)32(25-29)39-2/h10,12-14,16,18-19,23-25,30,36H,3-9,11,15,17,20-22,26-27H2,1-2H3,(H,35,37)/b16-10-/t30-/m0/s1

Standard InChI Key:  LXLBUUJANYSIKU-LWPJEQRWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287402

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 551.77

Molecular Weight (Monoisotopic): 551.3611

AlogP: 7.82

#Rotatable Bonds: 21

Polar Surface Area: 84.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.93

CX Basic pKa: ┄

CX LogP: 8.35

CX LogD: 8.35

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.09

Np Likeness Score: 0.62

References

1. Richbart SD, Friedman JR, Brown KC, Gadepalli RS, Miles SL, Rimoldi JM, Rankin GO, Valentovic MA, Tirona MT, Finch PT, Hess JA, Dasgupta P..  (2021)  Nonpungent N-AVAM Capsaicin Analogues and Cancer Therapy.,  64  (3.0): [PMID:33508189] [10.1021/acs.jmedchem.0c01679]

Source

Source(1):

• Scientific Literature