ID: ALA4590291

Max Phase: Preclinical

Molecular Formula: C27H33NO5

Molecular Weight: 451.56

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(O)[C@@H]1OC(=O)C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O1

Standard InChI:  InChI=1S/C27H33NO5/c1-24(2,30)23-32-20-10-11-25(3)26(4)15(9-12-27(25,31)18(20)14-21(29)33-23)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,20,23,28,30-31H,9-13H2,1-4H3/t15-,20-,23-,25+,26+,27+/m0/s1

Standard InChI Key:  LZJSYSGVWJELTF-LTJRSIHISA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 451.56

Molecular Weight (Monoisotopic): 451.2359

AlogP: 3.89

#Rotatable Bonds: 1

Polar Surface Area: 91.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.30

CX Basic pKa:

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: 2.33

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