ID: ALA524329

Max Phase: Preclinical

Molecular Formula: C30H36N4O2

Molecular Weight: 484.64

Molecule Type: Small molecule

Representations

Synonyms (1): Communesin H
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCC(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6[C@@H]2OC2(C)C)[C@H]13

Standard InChI:  InChI=1S/C30H36N4O2/c1-5-9-22(35)33-16-14-29-19-11-6-7-12-20(19)31-26-30(29)15-17-34(27(29)33)24(25-28(2,3)36-25)18-10-8-13-21(23(18)30)32(26)4/h6-8,10-13,24-27,31H,5,9,14-17H2,1-4H3/t24-,25+,26+,27+,29-,30-/m1/s1

Standard InChI Key:  RMGREFLDMCGIFA-WFMSWEOJSA-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: 484.64

Molecular Weight (Monoisotopic): 484.2838

AlogP: 4.36

#Rotatable Bonds: 3

Polar Surface Area: 51.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.32

CX LogP: 4.20

CX LogD: 4.17

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.66

Np Likeness Score: 1.68

References

1. Dalsgaard PW, Blunt JW, Munro MH, Frisvad JC, Christophersen C..  (2005)  Communesins G and H, new alkaloids from the psychrotolerant fungus Penicillium rivulum.,  68  (2): [PMID:15730257] [10.1021/np049646l]

Source

Source(1):

• Scientific Literature