(2R,3S,28S,29R)-2,29-diaminotriacontane-3,28-diol

ID: ALA465242

PubChem CID: 44570362

Max Phase: Preclinical

Molecular Formula: C30H64N2O2

Molecular Weight: 484.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](N)[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)N

Standard InChI:  InChI=1S/C30H64N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-30(34)28(2)32/h27-30,33-34H,3-26,31-32H2,1-2H3/t27-,28-,29+,30+/m1/s1

Standard InChI Key:  SUOKTYFGZNMWLR-XAZDILKDSA-N

Molfile:  

     RDKit          2D

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    4.0678   -3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6584   -3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0899   -3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0829   -2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8093   -4.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3634   -2.4845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7967   -2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   -3.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -3.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5207   -3.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -2.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
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  2  3  1  0
 20 21  1  0
 10 11  1  0
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  5  6  1  0
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 11 12  1  0
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  1  2  1  0
 24 25  1  0
 12 13  1  0
 24 26  1  1
  6  7  1  0
 25 27  1  6
 13 14  1  0
 25 28  1  0
  3  4  1  0
  1 29  1  0
 14 15  1  0
 29 30  1  0
  7  8  1  0
 30 31  1  0
 15 16  1  0
 31 32  1  0
 31 33  1  6
 16 17  1  0
 30 34  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA465242

   (2R,3S,28S,29R)-2,29-diaminotriacontane-3,28-diol

Molecule Features

Natural Product: Yes

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: 484.85

Molecular Weight (Monoisotopic): 484.4968

AlogP: 7.77

#Rotatable Bonds: 27

Polar Surface Area: 92.50

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.13

CX LogP: 8.51

CX LogD: 3.83

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.09

Np Likeness Score: 0.52

References

1. Tsukamoto S, Takeuchi T, Rotinsulu H, Mangindaan RE, van Soest RW, Ukai K, Kobayashi H, Namikoshi M, Ohta T, Yokosawa H..  (2008)  Leucettamol A: a new inhibitor of Ubc13-Uev1A interaction isolated from a marine sponge, Leucetta aff. microrhaphis.,  18  (24): [PMID:19006668] [10.1016/j.bmcl.2008.10.110]

Source

Source(1):

• Scientific Literature