ID: ALA500121

Max Phase: Preclinical

Molecular Formula: C29H34N4O2

Molecular Weight: 470.62

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  CCC(=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/C29H34N4O2/c1-5-21(34)32-15-13-28-18-10-6-7-11-19(18)30-25-29(28)14-16-33(26(28)32)23(24-27(2,3)35-24)17-9-8-12-20(22(17)29)31(25)4/h6-12,23-26,30H,5,13-16H2,1-4H3/t23-,24+,25+,26+,28-,29-/m1/s1

Standard InChI Key:  OMFQPKNORYZBSJ-HLYNDKHPSA-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: 470.62

Molecular Weight (Monoisotopic): 470.2682

AlogP: 3.97

#Rotatable Bonds: 2

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: 6.37

CX LogP: 3.76

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.67

Np Likeness Score: 1.73

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