ID: ALA1773149

Max Phase: Preclinical

Molecular Formula: C22H30O6

Molecular Weight: 390.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CO)cc2)cc1

Standard InChI:  InChI=1S/C22H30O6/c1-22(2,16-4-8-20(9-5-16)27-14-18(24)12-23)17-6-10-21(11-7-17)28-15-19(25)13-26-3/h4-11,18-19,23-25H,12-15H2,1-3H3

Standard InChI Key:  GCLSCNOGXASPBH-UHFFFAOYSA-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: 390.48

Molecular Weight (Monoisotopic): 390.2042

AlogP: 2.13

#Rotatable Bonds: 11

Polar Surface Area: 88.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.34

CX Basic pKa:

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: 0.03

References

1. Zhang C, Ondeyka J, Herath K, Jayasuriya H, Guan Z, Zink DL, Dietrich L, Burgess B, Ha SN, Wang J, Singh SB..  (2011)  Platensimycin and platencin congeners from Streptomyces platensis.,  74  (3): [PMID:21214253] [10.1021/np100635f]

Source

Source(1):

• Scientific Literature