YM17K

ID: ALA2075002

PubChem CID: 70697269

Max Phase: Preclinical

Molecular Formula: C31H51NO8

Molecular Weight: 565.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H]1OC(=O)CC[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO

Standard InChI:  InChI=1S/C31H51NO8/c1-8-27-24(18-34)15-19(2)9-11-26(35)21(4)16-23(13-14-33)30(20(3)10-12-28(36)39-27)40-31-29(37)25(32(6)7)17-22(5)38-31/h9,11,14-15,20-25,27,29-31,34,37H,8,10,12-13,16-18H2,1-7H3/b11-9+,19-15+/t20-,21+,22+,23-,24+,25-,27+,29+,30?,31-/m0/s1

Standard InChI Key:  IBYMOKAONAMZRG-WHACWKHZSA-N

Molfile:  

     RDKit          2D

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 16 23  1  0
 24 23  1  1
 24 25  1  0
 29 24  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26 30  1  1
 28 31  1  1
 31 32  1  0
 31 33  1  0
 29 34  1  6
 10 35  1  1
  5 36  1  0
  3 37  1  6
 37 38  1  0
  1 39  1  0
 12 40  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2075002

   2-[(5S,7R,9R,11E,13E,15R,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

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: 565.75

Molecular Weight (Monoisotopic): 565.3615

AlogP: 3.46

#Rotatable Bonds: 7

Polar Surface Area: 122.60

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.83

CX Basic pKa: 7.68

CX LogP: 3.18

CX LogD: 2.71

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.35

Np Likeness Score: 2.11

References

1. Wang L, Kitaichi K, Hui CS, Takagi K, Takagi K, Sakai M, Yokogawa K, Miyamoto KI, Hasegawa T..  (2000)  Reversal of anticancer drug resistance by macrolide antibiotics in vitro and in vivo.,  27  (1): [PMID:10901387] [10.1046/j.1440-1681.2000.03308.x]

Source

Source(1):

• TP-search Transporter Database