(6R,6aS,14aS)-methyl 1,6,8,14a-tetrahydroxy-11-((3S,4S,5S,6R)-4-hydroxy-3,5-dimethoxy-6-methyltetrahydro-2H-pyran-2-ylamino)-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6,6a,7,9,12,14,14a-octahydrobenzo[a]tetracene-2-carboxylate

ID: ALA3780110

Chembl Id: CHEMBL3780110

PubChem CID: 127030769

Max Phase: Preclinical

Molecular Formula: C34H35NO15

Molecular Weight: 697.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1c(C)cc2c(c1O)[C@@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(NC1O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)C4=O

Standard InChI:  InChI=1S/C34H35NO15/c1-11-7-13-8-18(37)34(49-6)30(43)21-15(29(42)33(34,45)22(13)25(40)19(11)32(44)48-5)9-14-20(24(21)39)17(36)10-16(23(14)38)35-31-28(47-4)26(41)27(46-3)12(2)50-31/h7,9-10,12,18,26-28,31,35,37,39-41,45H,8H2,1-6H3/t12-,18-,26+,27-,28+,31?,33-,34-/m1/s1

Standard InChI Key:  QAXIGMXDHAMYPV-VDHVXQHASA-N

Alternative Forms

1. Parent:

   

   ALA3780110

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Molecule Features

Natural Product: Yes

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: 697.65

Molecular Weight (Monoisotopic): 697.2007

AlogP: -0.25

#Rotatable Bonds: 6

Polar Surface Area: 244.68

Molecular Species: NEUTRAL

HBA: 16

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.90

CX Basic pKa: ┄

CX LogP: 2.21

CX LogD: 1.61

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.21

Np Likeness Score: 1.64

References

1. Radwan AA, Al-Mohanna F, Alanazi FK, Manogaran PS, Al-Dhfyan A..  (2016)  Target β-catenin/CD44/Nanog axis in colon cancer cells by certain N'-(2-oxoindolin-3-ylidene)-2-(benzyloxy)benzohydrazides.,  26  (7): [PMID:26944615] [10.1016/j.bmcl.2016.02.064]

Source

Source(1):

• Scientific Literature