ID: ALA399540

Max Phase: Preclinical

Molecular Formula: C30H38N2O2

Molecular Weight: 458.65

Molecule Type: Small molecule

Representations

Synonyms (1): Cespitulactam J
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](O)C1)N(CCc1c[nH]c4ccccc14)C3=O)C2(C)C

Standard InChI:  InChI=1S/C30H38N2O2/c1-19-9-10-22-11-12-25-28(30(22,3)4)27(17-20(2)16-23(33)15-19)32(29(25)34)14-13-21-18-31-26-8-6-5-7-24(21)26/h5-8,16,18,22-23,27,31,33H,1,9-15,17H2,2-4H3/b20-16+/t22-,23+,27-/m1/s1

Standard InChI Key:  ABTDHHPHHKFQBT-USINTNLNSA-N

Molecule Features

Natural Product: No

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: 458.65

Molecular Weight (Monoisotopic): 458.2933

AlogP: 6.09

#Rotatable Bonds: 3

Polar Surface Area: 56.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.82

CX Basic pKa: 0.44

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: 1.79

References

1. Shen YC, Cheng YB, Kobayashi J, Kubota T, Takahashi Y, Mikami Y, Ito J, Lin YS..  (2007)  Nitrogen-containing verticillene diterpenoids from the Taiwanese soft coral Cespitularia taeniata.,  70  (12): [PMID:18052327] [10.1021/np078011u]

Source

Source(1):

• Scientific Literature