SID507949

ID: ALA3391997

PubChem CID: 118725139

Max Phase: Preclinical

Molecular Formula: C25H40O5

Molecular Weight: 420.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C

Standard InChI:  InChI=1S/C25H40O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-20,22,26-27H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15+,16-,17-,18+,19+,20+,22+,24+,25-/m1/s1

Standard InChI Key:  DZHVFBBPRZSBGN-LLPBYZFUSA-N

Molfile:  

     RDKit          2D

 35 38  0  0  1  0  0  0  0  0999 V2000
    2.6581    2.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    5.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737    3.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    4.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748    4.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    4.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    3.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    2.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    5.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    4.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236    4.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    3.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    2.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5529    3.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    5.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    5.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    3.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    4.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472    4.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    5.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1535    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9708    5.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    6.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    4.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    2.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205    4.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    2.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    3.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1
  2 13  2  0
 24  3  1  6
  4 29  2  0
  5 29  1  0
  6  7  1  0
  6  8  1  0
  6 12  1  0
  6 31  1  1
  7 10  1  0
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  8  9  1  0
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  9 21  1  1
 10 11  1  0
 10 18  1  0
 10 22  1  1
 11 17  1  0
 11 20  1  0
 11 32  1  1
 12 17  1  0
 13 14  1  0
 15 19  1  0
 15 23  1  0
 16 19  1  0
 18 25  1  0
 20 24  1  0
 23 26  1  0
 23 27  1  6
 24 25  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  6
 15 33  1  6
  8 34  1  6
  7 35  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA3391997

   ---

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: 420.59

Molecular Weight (Monoisotopic): 420.2876

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 94.83

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.39

CX Basic pKa: ┄

CX LogP: 3.59

CX LogD: 0.70

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: 2.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays