SID85302056

ID: ALA3391715

PubChem CID: 118725001

Max Phase: Preclinical

Molecular Formula: C21H32O3

Molecular Weight: 332.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#C[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C

Standard InChI:  InChI=1S/C21H32O3/c1-4-21(24)18(23)12-17-15-6-5-13-11-14(22)7-9-19(13,2)16(15)8-10-20(17,21)3/h1,13-18,22-24H,5-12H2,2-3H3/t13-,14-,15+,16-,17-,18+,19-,20-,21-/m0/s1

Standard InChI Key:  JZPIBNJWXHUXHF-KWHXHVTNSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  1  0  0  0  0  0999 V2000
    3.1198    0.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -0.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907   -0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    1.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -0.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    1.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    2.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733   -1.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -0.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    0.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1
 10  2  1  6
 22  3  1  1
  4  5  1  0
  4  6  1  0
  4 12  1  0
  4 17  1  1
  5 10  1  0
  5 16  1  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  7 15  1  0
  8  9  1  0
  8 13  1  0
  9 14  1  0
  9 19  1  0
  9 21  1  1
 10 11  1  0
 12 13  1  0
 14 18  1  0
 14 20  1  0
 15 18  1  0
 16 24  3  0
 19 23  1  0
 20 22  1  0
 22 23  1  0
 14 25  1  6
  8 26  1  6
  6 27  1  6
  7 28  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA3391715

   ---

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: 332.48

Molecular Weight (Monoisotopic): 332.2351

AlogP: 2.73

#Rotatable Bonds: ┄

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.01

CX Basic pKa: ┄

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: 2.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays