Mollisin

ID: ALA5193158

Cas Number: 667-92-5

PubChem CID: 99583

Max Phase: Preclinical

Molecular Formula: C14H10Cl2O4

Molecular Weight: 313.14

Names and Identifiers

Canonical SMILES:  CC1=CC(=O)c2c(O)cc(C)c(C(=O)C(Cl)Cl)c2C1=O

Standard InChI:  InChI=1S/C14H10Cl2O4/c1-5-3-7(17)10-8(18)4-6(2)12(19)11(10)9(5)13(20)14(15)16/h3-4,14,17H,1-2H3

Standard InChI Key:  LBLPBDUCKUHMIA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.4270   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -2.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    1.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    1.0319    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    2.2696    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106   -2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  3 10  1  0
 10 11  2  0
  7 12  2  0
  9 13  1  0
  1 14  1  0
  2 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  1  0
 16 19  1  0
  5 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5193158

   Mollisin

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 313.14

Molecular Weight (Monoisotopic): 311.9956

AlogP: 3.01

#Rotatable Bonds: 2

Polar Surface Area: 71.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.70

CX Basic pKa: ┄

CX LogP: 3.59

CX LogD: 2.83

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: 1.50

References

1. Furqan M, Fayyaz A, Firdous F, Raza H, Bilal A, Saleem RSZ, Shahzad-Ul-Hussan S, Wang D, Youssef FS, Al Musayeib NM, Ashour ML, Hussain H, Faisal A..  (2022)  Identification and Characterization of Natural and Semisynthetic Quinones as Aurora Kinase Inhibitors.,  85  (6.0): [PMID:35687347] [10.1021/acs.jnatprod.1c01222]

Source

Source(1):

• Scientific Literature