SID26754043

ID: ALA1604877

PubChem CID: 11949130

Max Phase: Preclinical

Molecular Formula: C23H27NO6

Molecular Weight: 413.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1Cc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C23H27NO6/c1-30-22(28)17-12-23(29)19(11-18(25)20(26)21(23)27)24(17)13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,17-21,25-27,29H,11-13H2,1H3/t17-,18-,19+,20-,21-,23-/m0/s1

Standard InChI Key:  NPCBDFXWSDRHET-SABDPVTBSA-N

Molfile:  

     RDKit          2D

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    5.7841   -1.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131   -2.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131   -3.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -3.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -2.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -3.8222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697   -3.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697   -2.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -3.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4986   -2.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986   -3.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -4.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -3.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3272   -6.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862   -6.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -5.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792   -6.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2382   -7.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452   -6.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833   -7.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5972   -7.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -8.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -8.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834   -4.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6
 11  2  1  1
 14  3  1  1
 15  4  1  1
  5 17  1  0
  5 24  1  0
  6 17  2  0
  7  8  1  0
  7 10  1  0
  7 16  1  0
  8  9  1  0
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  8 31  1  6
  9 11  1  0
  9 12  1  0
 10 12  1  0
 10 17  1  6
 11 14  1  0
 13 15  1  0
 14 15  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 19 22  1  0
 20 23  2  0
 21 22  2  0
 21 23  1  0
 21 25  1  0
 25 26  2  0
 25 27  1  0
 26 28  1  0
 27 29  2  0
 28 30  2  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604877

   methyl (2S,3aS,4S,5S,6S,7aR)-3a,4,5,6-tetrahydroxy-1-[(4-phenylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-2-carboxylate

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: 413.47

Molecular Weight (Monoisotopic): 413.1838

AlogP: 0.69

#Rotatable Bonds: 4

Polar Surface Area: 110.46

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.57

CX Basic pKa: 6.37

CX LogP: 0.64

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: 0.66

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays