NA

ID: ALA4763675

Cas Number: 141196-69-2

PubChem CID: 10906957

Product Number: O329506, Order Now?

Max Phase: Preclinical

Molecular Formula: C28H24N4O4

Molecular Weight: 480.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O

Standard InChI:  InChI=1S/C28H24N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,29H,12H2,1-3H3,(H,30,33,34)/t15-,18-,25-,28+/m1/s1

Standard InChI Key:  POTTVLREWUNNRO-UGZRAAABSA-N

Molfile:  

 
     RDKit          2D

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   14.2561   -6.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1908   -6.7444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8130   -6.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6379   -6.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2296   -6.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9309   -7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0422   -5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3922   -5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5036   -8.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2007   -3.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2131   -8.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6568   -3.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2049   -9.4298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7941   -8.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7505   -6.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6922   -6.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9031   -5.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5148   -5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3687   -6.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2532   -5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0657   -6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1647   -5.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7311   -7.5983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7561   -3.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0
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  8  5  2  0
  9  4  2  0
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 15 13  2  0
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  1 23  1  6
 20 24  1  1
 14 25  1  1
 26 12  2  0
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 28 16  2  0
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 33 32  1  0
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 35 34  2  0
  7 36  1  6
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  3  5  1  0
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 21 37  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4763675

   7-Oxostaurosporine

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 480.52

Molecular Weight (Monoisotopic): 480.1798

AlogP: 3.99

#Rotatable Bonds: 2

Polar Surface Area: 86.52

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.02

CX Basic pKa: 9.57

CX LogP: 2.33

CX LogD: 1.75

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: 1.08

References

1. Wang J,Jin W,Zhou X,Li J,Xu C,Ma Z,Wang J,Qin L,Zhou B,Ding W,Gao T,Yao H,Chen Z.  (2020)  Identification, Structure-Activity Relationships of Marine-Derived Indolocarbazoles, and a Dual PKCθ/δ Inhibitor with Potent Antipancreatic Cancer Efficacy.,  63  (21.0): [PMID:33100009] [10.1021/acs.jmedchem.0c01271]

2. Wang J,Jin W,Zhou X,Li J,Xu C,Ma Z,Wang J,Qin L,Zhou B,Ding W,Gao T,Yao H,Chen Z.  (2020)  Identification, Structure-Activity Relationships of Marine-Derived Indolocarbazoles, and a Dual PKCθ/δ Inhibitor with Potent Antipancreatic Cancer Efficacy.,  63  (21.0): [PMID:33100009] [10.1021/acs.jmedchem.0c01271]

Source

Source(1):

• Scientific Literature