ID: ALA4071721

Max Phase: Preclinical

Molecular Formula: C26H35NO5

Molecular Weight: 441.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1O[C@H]2c3c(cnc(C(=O)CO)c31)C[C@H](O)[C@@H]1C3=C(C(C)C)CC[C@]3(C)CC[C@@]21C

Standard InChI:  InChI=1S/C26H35NO5/c1-13(2)15-6-7-25(3)8-9-26(4)21(20(15)25)16(29)10-14-11-27-22(17(30)12-28)19-18(14)23(26)32-24(19)31-5/h11,13,16,21,23-24,28-29H,6-10,12H2,1-5H3/t16-,21+,23-,24+,25+,26+/m0/s1

Standard InChI Key:  GOSSDHHYVCWSCT-JOONTTLVSA-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: 441.57

Molecular Weight (Monoisotopic): 441.2515

AlogP: 4.06

#Rotatable Bonds: 4

Polar Surface Area: 88.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.53

CX Basic pKa: 2.08

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: 1.86

References

1. Richter C, Helaly SE, Thongbai B, Hyde KD, Stadler M..  (2016)  Pyristriatins A and B: Pyridino-Cyathane Antibiotics from the Basidiomycete Cyathus cf. striatus.,  79  (6): [PMID:27231731] [10.1021/acs.jnatprod.6b00194]

Source

Source(1):

• Scientific Literature