Penerpene E

ID: ALA4577930

Chembl Id: CHEMBL4577930

PubChem CID: 155564911

Max Phase: Preclinical

Molecular Formula: C28H35NO4

Molecular Weight: 449.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)C[C@H]2[C@@H]3C(=O)CC[C@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5CC[C@@]34O[C@@]2(O)[C@@H]1O

Standard InChI:  InChI=1S/C28H35NO4/c1-24(2)14-18-21-20(30)10-11-25(3)26(4)15(9-12-27(21,25)33-28(18,32)23(24)31)13-17-16-7-5-6-8-19(16)29-22(17)26/h5-8,15,18,21,23,29,31-32H,9-14H2,1-4H3/t15-,18-,21+,23+,25+,26+,27+,28+/m0/s1

Standard InChI Key:  YBPDEUZJIKDTPP-OWMJNGMTSA-N

Alternative Forms

1. Parent:

   

   ALA4577930

   ---

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: 449.59

Molecular Weight (Monoisotopic): 449.2566

AlogP: 4.24

#Rotatable Bonds: ┄

Polar Surface Area: 82.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.89

CX Basic pKa: ┄

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: 2.19

References

1. Zhou LM, Kong FD, Fan P, Ma QY, Xie QY, Li JH, Zheng HZ, Zheng ZH, Yuan JZ, Dai HF, Luo DQ, Zhao YX..  (2019)  Indole-Diterpenoids with Protein Tyrosine Phosphatase Inhibitory Activities from the Marine-Derived Fungus Penicillium sp. KFD28.,  82  (9): [PMID:31469560] [10.1021/acs.jnatprod.9b00620]

Source

Source(1):

• Scientific Literature