(2S)-methyl 2-(4-((R)-2-amino-3-mercaptopropylamino)-2-(naphthalen-1-yl)benzamido)-4-methylpentanoate 2,2,2-trifluoroacetate

ID: ALA4556549

Cas Number: 1217457-86-7

PubChem CID: 16078971

Product Number: G287072, Order Now?

Max Phase: Preclinical

Molecular Formula: C29H34F3N3O5S

Molecular Weight: 479.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C27H33N3O3S.C2HF3O2/c1-17(2)13-25(27(32)33-3)30-26(31)23-12-11-20(29-15-19(28)16-34)14-24(23)22-10-6-8-18-7-4-5-9-21(18)22;3-2(4,5)1(6)7/h4-12,14,17,19,25,29,34H,13,15-16,28H2,1-3H3,(H,30,31);(H,6,7)/t19-,25+;/m1./s1

Standard InChI Key:  WALKWJPZELDSKT-UFABNHQSSA-N

Molfile:  

     RDKit          2D

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   15.6118   -4.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9051   -6.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6150   -5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8994   -6.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852   -6.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705   -6.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563   -6.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0415   -6.8954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698   -7.7216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  9 36  1  0
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 39 40  1  0
 38 41  1  1
M  END

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: 479.65

Molecular Weight (Monoisotopic): 479.2243

AlogP: 4.49

#Rotatable Bonds: 10

Polar Surface Area: 93.45

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.25

CX Basic pKa: 9.26

CX LogP: 4.06

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -0.40

References

1. Marín-Ramos NI, Balabasquer M, Ortega-Nogales FJ, Torrecillas IR, Gil-Ordóñez A, Marcos-Ramiro B, Aguilar-Garrido P, Cushman I, Romero A, Medrano FJ, Gajate C, Mollinedo F, Philips MR, Campillo M, Gallardo M, Martín-Fontecha M, López-Rodríguez ML, Ortega-Gutiérrez S..  (2019)  A Potent Isoprenylcysteine Carboxylmethyltransferase (ICMT) Inhibitor Improves Survival in Ras-Driven Acute Myeloid Leukemia.,  62  (13): [PMID:31181882] [10.1021/acs.jmedchem.9b00145]

2. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit.  (2023)  ECBD screening data for assay EOS300108,  [10.6019/EOS300108]

Source

Source(2):

• Scientific Literature
• EU-OPENSCREEN dataset