SB-T-1101

Names and Identifiers

Synonyms: SB-T-1101 | CHEMBL89290|SB-T-1101

Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C

Standard InChI: InChI=1S/C41H57NO14/c1-20(2)16-24(42-36(50)56-37(5,6)7)29(45)35(49)53-25-18-41(51)33(54-34(48)23-14-12-11-13-15-23)31-39(10,32(47)30(46)28(21(25)3)38(41,8)9)26(44)17-27-40(31,19-52-27)55-22(4)43/h11-15,20,24-27,29-31,33,44-46,51H,16-19H2,1-10H3,(H,42,50)/t24-,25-,26-,27+,29+,30+,31?,33-,39+,40-,41+/m0/s1

Standard InChI Key: MKLZWZQIDOJSKF-ROXBGBNYSA-N

Molfile:

     RDKit          2D

 57 61  0  0  1  0  0  0  0  0999 V2000
    8.9917   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6417   -5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917   -4.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417   -4.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4542   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2667   -5.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042   -3.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042   -5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -4.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6542   -3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3042   -4.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542   -6.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -4.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792   -7.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542   -4.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667   -5.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3042   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292   -6.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8292   -5.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -3.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8167   -6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4542   -2.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -3.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -3.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -2.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -7.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -4.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292   -6.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792   -8.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292   -7.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -2.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917   -2.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917   -3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6417   -3.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1917   -5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917   -5.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5667   -6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2417   -9.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042   -9.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -3.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167   -2.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -5.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542   -5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2417  -10.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042  -10.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667  -10.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2303   -4.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  3  8  1  0
  4  1  1  0
  5  9  1  0
  6  5  1  0
  7  1  1  0
  8  4  1  0
  9  7  1  0
 10  5  2  0
 11  3  1  0
 12 10  1  0
 13  1  1  0
 14 21  1  0
 15 23  1  0
  8 16  1  6
 17 14  1  0
 18 26  1  0
 19 16  1  0
 20 17  1  0
 12 21  1  6
 22  2  1  0
 23 13  1  0
  2 24  1  6
 15 25  1  0
 20 26  1  6
 27 24  1  0
 28  7  2  0
 29 18  1  0
 30 14  2  0
 31 18  2  0
 32 19  2  0
 33 20  1  0
  3 34  1  1
 35 19  1  0
 36 27  2  0
 37 29  1  0
  9 38  1  1
  1 39  1  1
 13 40  1  1
 17 41  1  6
  6 42  1  0
  6 43  1  0
 44 10  1  0
 45 33  1  0
 46 27  1  0
 47 35  1  0
 48 35  2  0
 49 37  1  0
 50 37  1  0
 51 37  1  0
 52 45  1  0
 53 45  1  0
 54 47  2  0
 55 48  1  0
 56 55  2  0
 15  2  1  0
 25 22  1  0
  6  3  1  0
 12 11  1  0
 54 56  1  0
 15 57  1  6
M  END

Alternative Forms

Parent:

ALA89290
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Associated Targets(Human)

A121 (119 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

HT-29 (80576 Activities)

Explore this target

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

MCF7 (126967 Activities)

Explore this target

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

Associated Targets(non-human)

P388 (20296 Activities)

Explore this target

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

Mus musculus (284745 Activities)

Explore this target

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

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 787.90	Molecular Weight (Monoisotopic): 787.3779	AlogP: 2.93	#Rotatable Bonds: 9
Polar Surface Area: 224.45	Molecular Species: NEUTRAL	HBA: 14	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.99	CX Basic pKa: ┄	CX LogP: 2.80	CX LogD: 2.80
Aromatic Rings: 1	Heavy Atoms: 56	QED Weighted: 0.14	Np Likeness Score: 2.04

References

1. Ojima I, Duclos O, Kuduk SD, Sun C, Slater JC, Lavelle F, Veith JM, Bernacki RJ. (1994) Synthesis and biological activity of 3-alkyl- and 3-alkenyl-3-dephenyldocetaxels, 4 (21): [10.1016/S0960-894X(01)80298-5]

Source

Source(1):

Scientific Literature