(1S,2R,4aS,6aS,6bR,8aR,12aR,12bR,14bS,E)-1,2,6a,6b,9,9,12a-heptamethyl-10-(2-phenylhydrazono)-N-(1H-tetrazol-5-yl)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxamide

ID: ALA4522057

PubChem CID: 155542828

Max Phase: Preclinical

Molecular Formula: C37H53N7O

Molecular Weight: 611.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3nnn[nH]3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\Nc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C37H53N7O/c1-23-15-20-37(31(45)38-32-41-43-44-42-32)22-21-35(6)26(30(37)24(23)2)13-14-28-34(5)18-17-29(40-39-25-11-9-8-10-12-25)33(3,4)27(34)16-19-36(28,35)7/h8-13,23-24,27-28,30,39H,14-22H2,1-7H3,(H2,38,41,42,43,44,45)/b40-29+/t23-,24+,27+,28-,30+,34+,35-,36-,37+/m1/s1

Standard InChI Key:  NUGMRSROHSJYBV-ZUNXJANNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4522057

   ---

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: 611.88

Molecular Weight (Monoisotopic): 611.4312

AlogP: 8.26

#Rotatable Bonds: 4

Polar Surface Area: 107.95

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.91

CX Basic pKa: 5.24

CX LogP: 6.83

CX LogD: 7.02

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.24

Np Likeness Score: 1.25

References

1. Zhang LH, Zhang ZH, Li MY, Wei ZY, Jin XJ, Piao HR..  (2019)  Synthesis and evaluation of the HIF-1α inhibitory activities of novel ursolic acid tetrazole derivatives.,  29  (12): [PMID:31006525] [10.1016/j.bmcl.2019.04.028]

Source

Source(1):

• Scientific Literature