(4bS,8R,8aR)-2-isopropyl-8-((R)-1-(2-methoxyphenylamino)-1-oxo-3-phenylpropan-2-ylcarbamoyl)-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-3-sulfonic acid

ID: ALA4211700

PubChem CID: 145963891

Max Phase: Preclinical

Molecular Formula: C36H44N2O6S

Molecular Weight: 632.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3cc(S(=O)(=O)O)c(C(C)C)cc3CC[C@@H]12

Standard InChI:  InChI=1S/C36H44N2O6S/c1-23(2)26-21-25-16-17-32-35(3,27(25)22-31(26)45(41,42)43)18-11-19-36(32,4)34(40)38-29(20-24-12-7-6-8-13-24)33(39)37-28-14-9-10-15-30(28)44-5/h6-10,12-15,21-23,29,32H,11,16-20H2,1-5H3,(H,37,39)(H,38,40)(H,41,42,43)/t29-,32-,35-,36-/m1/s1

Standard InChI Key:  IJRJNQQXPBDIJN-YTDHJKHMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4211700

   ---

Molecule Features

Natural Product: No

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: 632.82

Molecular Weight (Monoisotopic): 632.2920

AlogP: 6.44

#Rotatable Bonds: 9

Polar Surface Area: 121.80

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.47

CX Basic pKa: 0.23

CX LogP: 5.48

CX LogD: 4.95

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.23

Np Likeness Score: 0.43

References

1. Huang RZ, Liang GB, Huang XC, Zhang B, Zhou MM, Liao ZX, Wang HS..  (2017)  Discovery of dehydroabietic acid sulfonamide based derivatives as selective matrix metalloproteinases inactivators that inhibit cell migration and proliferation.,  138  [PMID:28756264] [10.1016/j.ejmech.2017.07.020]

Source

Source(1):

• Scientific Literature