(1S,2R,4aS,6aS,6bR,12aR,E)-ethyl 10-(2-carbamimidoylhydrazono)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

ID: ALA4540354

PubChem CID: 155549708

Max Phase: Preclinical

Molecular Formula: C33H54N4O2

Molecular Weight: 538.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N\NC(=N)N)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C33H54N4O2/c1-9-39-27(38)33-17-12-20(2)21(3)26(33)22-10-11-24-30(6)15-14-25(36-37-28(34)35)29(4,5)23(30)13-16-32(24,8)31(22,7)18-19-33/h10,20-21,23-24,26H,9,11-19H2,1-8H3,(H4,34,35,37)/b36-25+/t20-,21+,23+,24-,26+,30+,31-,32-,33+/m1/s1

Standard InChI Key:  MYIMMYVQRNPKJX-ZGNCYSQOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540354

   ---

Molecule Features

Natural Product: No

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: 538.82

Molecular Weight (Monoisotopic): 538.4247

AlogP: 7.05

#Rotatable Bonds: 3

Polar Surface Area: 100.56

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.55

CX LogP: 6.93

CX LogD: 4.97

Aromatic Rings: ┄

Heavy Atoms: 39

QED Weighted: 0.12

Np Likeness Score: 2.25

References

1. Wu J, Zhang ZH, Zhang LH, Jin XJ, Ma J, Piao HR..  (2019)  Design, synthesis, and screening of novel ursolic acid derivatives as potential anti-cancer agents that target the HIF-1α pathway.,  29  (6): [PMID:30728113] [10.1016/j.bmcl.2018.12.060]

Source

Source(1):

• Scientific Literature