ID: ALA500787

Max Phase: Preclinical

Molecular Formula: C9H10Br2O3

Molecular Weight: 325.98

Molecule Type: Small molecule

Representations

Synonyms (1): Hydroxyfimbrolide
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCC[C@@H](O)C1=C(Br)/C(=C\Br)OC1=O

Standard InChI:  InChI=1S/C9H10Br2O3/c1-2-3-5(12)7-8(11)6(4-10)14-9(7)13/h4-5,12H,2-3H2,1H3/b6-4+/t5-/m1/s1

Standard InChI Key:  GWLDADMCKOCKLF-YWSOBTQUSA-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: 325.98

Molecular Weight (Monoisotopic): 323.8997

AlogP: 2.59

#Rotatable Bonds: 3

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.81

Np Likeness Score: 2.23

References

1. Wright AD, de Nys R, Angerhofer CK, Pezzuto JM, Gurrath M..  (2006)  Biological activities and 3D QSAR studies of a series of Delisea pulchra (cf. fimbriata) derived natural products.,  69  (8): [PMID:16933872] [10.1021/np050510c]

2. Ankisetty S, Nandiraju S, Win H, Park YC, Amsler CD, McClintock JB, Baker JA, Diyabalanage TK, Pasaribu A, Singh MP, Maiese WM, Walsh RD, Zaworotko MJ, Baker BJ..  (2004)  Chemical investigation of predator-deterred macroalgae from the Antarctic peninsula.,  67  (8): [PMID:15332845] [10.1021/np049965c]

Source

Source(1):

• Scientific Literature