(R)-5-(7-Chloro-10-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl)-1-naphthoic Acid

ID: ALA4525487

PubChem CID: 141721326

Max Phase: Preclinical

Molecular Formula: C40H38Cl2N4O4

Molecular Weight: 709.67

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cccc4c(C(=O)O)cccc24)C3=O)cc(C)c1Cl

Standard InChI: InChI=1S/C40H38Cl2N4O4/c1-21-18-26(19-22(2)36(21)42)50-17-9-13-29-30-15-16-32(41)35(34-24(4)43-44(6)25(34)5)37(30)46-23(3)20-45(39(47)38(29)46)33-14-8-10-27-28(33)11-7-12-31(27)40(48)49/h7-8,10-12,14-16,18-19,23H,9,13,17,20H2,1-6H3,(H,48,49)/t23-/m1/s1

Standard InChI Key: RRWFCNKYNKGARG-HSZRJFAPSA-N

Molfile:

 
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M  END

Associated Targets(Human)

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)

Discover Target: MCL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NCI-H929 (451 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

K562 (73714 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCL2L1 Tchem Apoptosis regulator Bcl-X (2604 Activities)

Discover Target: BCL2L1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)

Discover Target: BCL2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 709.67	Molecular Weight (Monoisotopic): 708.2270	AlogP: 9.67	#Rotatable Bonds: 8
Polar Surface Area: 89.59	Molecular Species: ACID	HBA: 6	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.76	CX Basic pKa: 3.06	CX LogP: 8.50	CX LogD: 5.67
Aromatic Rings: 6	Heavy Atoms: 50	QED Weighted: 0.16	Np Likeness Score: -0.67

References

1. Lee T, Christov PP, Shaw S, Tarr JC, Zhao B, Veerasamy N, Jeon KO, Mills JJ, Bian Z, Sensintaffar JL, Arnold AL, Fogarty SA, Perry E, Ramsey HE, Cook RS, Hollingshead M, Davis Millin M, Lee KM, Koss B, Budhraja A, Opferman JT, Kim K, Arteaga CL, Moore WJ, Olejniczak ET, Savona MR, Fesik SW.. (2019) Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer., 62 (8): [PMID:30929420] [10.1021/acs.jmedchem.8b01991]

(R)-5-(7-Chloro-10-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl)-1-naphthoic Acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source