ID: ALA4280590

Max Phase: Preclinical

Molecular Formula: C40H62N2O7

Molecular Weight: 682.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)N5CCNCC5)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C40H62N2O7/c1-24-12-15-40(35(46)42-20-18-41-19-21-42)17-16-38(8)29(33(40)25(24)2)10-11-32-36(6)22-30(48-27(4)44)34(49-28(5)45)37(7,23-47-26(3)43)31(36)13-14-39(32,38)9/h10,24-25,30-34,41H,11-23H2,1-9H3/t24-,25+,30-,31-,32-,33+,34+,36+,37+,38-,39-,40+/m1/s1

Standard InChI Key:  CNDCXZGFJCZYGW-PTFFZKRFSA-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: 682.94

Molecular Weight (Monoisotopic): 682.4557

AlogP: 6.09

#Rotatable Bonds: 5

Polar Surface Area: 111.24

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.82

CX LogP: 4.65

CX LogD: 4.09

Aromatic Rings: 0

Heavy Atoms: 49

QED Weighted: 0.21

Np Likeness Score: 2.18

References

1. Kahnt M, Wiemann J, Fischer L, Sommerwerk S, Csuk R..  (2018)  Transformation of asiatic acid into a mitocanic, bimodal-acting rhodamine B conjugate of nanomolar cytotoxicity.,  159  [PMID:30278332] [10.1016/j.ejmech.2018.09.066]

Source

Source(1):

• Scientific Literature