ID: ALA4280765

Max Phase: Preclinical

Molecular Formula: C28H39NO2

Molecular Weight: 421.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCC[C@@]12C(=O)CC[C@@H](C)[C@]1(C)CC[C@@](C)(O)[C@H]2Cc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C28H39NO2/c1-19(2)9-8-14-28-24(17-21-18-29-23-11-7-6-10-22(21)23)27(5,31)16-15-26(28,4)20(3)12-13-25(28)30/h6-7,9-11,18,20,24,29,31H,8,12-17H2,1-5H3/t20-,24-,26+,27-,28-/m1/s1

Standard InChI Key:  KPIWQVIPQWGFNG-VFRRUXMTSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 421.63

Molecular Weight (Monoisotopic): 421.2981

AlogP: 6.61

#Rotatable Bonds: 5

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.48

CX LogD: 6.48

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: 2.01

References

1. Zheng CJ, Bai M, Zhou XM, Huang GL, Shao TM, Luo YP, Niu ZG, Niu YY, Chen GY, Han CR..  (2018)  Penicilindoles A-C, Cytotoxic Indole Diterpenes from the Mangrove-Derived Fungus Eupenicillium sp. HJ002.,  81  (4): [PMID:29489361] [10.1021/acs.jnatprod.7b00673]

Source

Source(1):

• Scientific Literature