ID: ALA2376779

Max Phase: Preclinical

Molecular Formula: C32H53NO5

Molecular Weight: 531.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CC[C@]2(C(=O)NCCO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O

Standard InChI:  InChI=1S/C32H53NO5/c1-20-9-14-32(26(37)33-17-18-34)16-15-29(4)21(25(32)31(20,6)38)7-8-23-27(2)12-11-24(36)28(3,19-35)22(27)10-13-30(23,29)5/h7,20,22-25,34-36,38H,8-19H2,1-6H3,(H,33,37)/t20-,22-,23-,24+,25-,27+,28+,29-,30-,31-,32+/m1/s1

Standard InChI Key:  PGXIHODVRKHQAM-SNJPYEEMSA-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: 531.78

Molecular Weight (Monoisotopic): 531.3924

AlogP: 4.20

#Rotatable Bonds: 4

Polar Surface Area: 110.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.77

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: 2.62

References

1. He YF, Nan ML, Sun JM, Meng ZJ, Li W, Zhang M..  (2013)  Design, synthesis and cytotoxicity of cell death mechanism of rotundic acid derivatives.,  23  (9): [PMID:23558236] [10.1016/j.bmcl.2013.03.005]

Source

Source(1):

• Scientific Literature