5-Dimethylamino-N-[(10R)-10-hydroxy-10-((2R,5R)-5-{(1R)-1-hydroxy-13-[(5S)-2-oxo-5-methyl-2,5-dihydrofuran-3-yl)tridecyl]tetrahyrofran-2-yl}decanyl]naphthalene-1-sulfonamide

ID: ALA1288628

PubChem CID: 52942851

Max Phase: Preclinical

Molecular Formula: C44H70N2O7S

Molecular Weight: 771.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1C=C(CCCCCCCCCCCC[C@@H](O)[C@H]2CC[C@H]([C@H](O)CCCCCCCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)O2)C(=O)O1

Standard InChI:  InChI=1S/C44H70N2O7S/c1-34-33-35(44(49)52-34)23-17-13-9-6-4-5-7-10-14-18-27-39(47)41-30-31-42(53-41)40(48)28-19-15-11-8-12-16-20-32-45-54(50,51)43-29-22-24-36-37(43)25-21-26-38(36)46(2)3/h21-22,24-26,29,33-34,39-42,45,47-48H,4-20,23,27-28,30-32H2,1-3H3/t34-,39+,40+,41+,42+/m0/s1

Standard InChI Key:  JGDHMDPXQCOQBD-KVRRUJAESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1288628

   5-(dimethylamino)-N-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(1R)-1-hydroxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]decyl]naphthalene-1-sulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 771.12

Molecular Weight (Monoisotopic): 770.4904

AlogP: 9.13

#Rotatable Bonds: 28

Polar Surface Area: 125.40

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.91

CX Basic pKa: 4.63

CX LogP: 10.13

CX LogD: 10.13

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.06

Np Likeness Score: 0.65

References

1. Kojima N, Morioka T, Urabe D, Yano M, Suga Y, Maezaki N, Ohashi-Kobayashi A, Fujimoto Y, Maeda M, Yamori T, Yoshimitsu T, Tanaka T..  (2010)  Convergent synthesis of fluorescence-labeled probes of Annonaceous acetogenins and visualization of their cell distribution.,  18  (24): [PMID:21074443] [10.1016/j.bmc.2010.10.004]

Source

Source(1):

• Scientific Literature