ID: ALA4162501

Max Phase: Preclinical

Molecular Formula: C20H34O

Molecular Weight: 290.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C

Standard InChI:  InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1

Standard InChI Key:  CECREIRZLPLYDM-QGZVKYPTSA-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: 290.49

Molecular Weight (Monoisotopic): 290.2610

AlogP: 5.50

#Rotatable Bonds: 4

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: 3.23

References

1. Karhu E, Isojärvi J, Vuorela P, Hanski L, Fallarero A..  (2017)  Identification of Privileged Antichlamydial Natural Products by a Ligand-Based Strategy.,  80  (10): [PMID:29043803] [10.1021/acs.jnatprod.6b01052]

2. Nicolella HD, Ribeiro AB, Melo MRS, Ozelin SD, Domingos da Silva LH, Sola Veneziani RC, Crispim Tavares D..  (2022)  Antitumor Effect of Manool in a Murine Melanoma Model.,  85  (2.0): [PMID:35157797] [10.1021/acs.jnatprod.1c01128]

Source

Source(1):

• Scientific Literature