ID: ALA1094592

Max Phase: Preclinical

Molecular Formula: C23H25NO3

Molecular Weight: 363.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]1(C(=O)O)[C@@H](O)CC[C@]2(C)c3cc4c(cc3CC[C@@H]12)[nH]c1ccccc14

Standard InChI:  InChI=1S/C23H25NO3/c1-22-10-9-20(25)23(2,21(26)27)19(22)8-7-13-11-18-15(12-16(13)22)14-5-3-4-6-17(14)24-18/h3-6,11-12,19-20,24-25H,7-10H2,1-2H3,(H,26,27)/t19-,20+,22-,23-/m1/s1

Standard InChI Key:  XUTJPVCJXVRRLB-IRMYBRCSSA-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: 363.46

Molecular Weight (Monoisotopic): 363.1834

AlogP: 4.39

#Rotatable Bonds: 1

Polar Surface Area: 73.32

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.56

CX Basic pKa:

CX LogP: 4.39

CX LogD: 1.63

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: 1.98

References

1. Takada K, Kajiwara H, Imamura N..  (2010)  Oridamycins A and B, anti-Saprolegnia parasitica indolosesquiterpenes isolated from Streptomyces sp. KS84.,  73  (4): [PMID:20369841] [10.1021/np1000522]

Source

Source(1):

• Scientific Literature