(1S,2R,4aS,6aS,6bR,10E,12aR)-3-chlorobenzyl 10-guanidinoimino-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-1,2,6a,6b,9,9,12a-heptamethylpicene-4a-carboxylate

ID: ALA4520361

PubChem CID: 155542174

Max Phase: Preclinical

Molecular Formula: C38H55ClN4O2

Molecular Weight: 635.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3cccc(Cl)c3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C38H55ClN4O2/c1-23-13-18-38(32(44)45-22-25-9-8-10-26(39)21-25)20-19-36(6)27(31(38)24(23)2)11-12-29-35(5)16-15-30(42-43-33(40)41)34(3,4)28(35)14-17-37(29,36)7/h8-11,21,23-24,28-29,31H,12-20,22H2,1-7H3,(H4,40,41,43)/b42-30+/t23-,24+,28+,29-,31+,35+,36-,37-,38+/m1/s1

Standard InChI Key:  PYUYFFRTXNYUBO-QYZUVDAWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4520361

   ---

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: 635.34

Molecular Weight (Monoisotopic): 634.4014

AlogP: 8.88

#Rotatable Bonds: 4

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: 8.90

CX LogD: 6.94

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: 1.71

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