ID: ALA4858733

Max Phase: Preclinical

Molecular Formula: C42H61N5O11

Molecular Weight: 811.97

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CC(=O)c1cc(C)cc(O)c1C(=O)c1c(O)cccc1O)CC(C)C

Standard InChI:  InChI=1S/C42H61N5O11/c1-5-6-7-8-9-10-11-13-27(48)22-37(55)46-30(23-36(44)54)42(58)47-29(16-17-35(43)53)41(57)45-26(18-24(2)3)21-33(51)28-19-25(4)20-34(52)38(28)40(56)39-31(49)14-12-15-32(39)50/h12,14-15,19-20,24,26-27,29-30,48-50,52H,5-11,13,16-18,21-23H2,1-4H3,(H2,43,53)(H2,44,54)(H,45,57)(H,46,55)(H,47,58)/t26-,27+,29-,30-/m0/s1

Standard InChI Key:  FETSGBKTQVYEAV-OEKFVFTMSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 811.97

Molecular Weight (Monoisotopic): 811.4368

AlogP: 3.45

#Rotatable Bonds: 27

Polar Surface Area: 288.54

Molecular Species: NEUTRAL

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.51

CX Basic pKa:

CX LogP: 5.13

CX LogD: 3.80

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.05

Np Likeness Score: 0.49

References

1. Byun WS, Bae ES, Park SC, Kim WK, Shin J, Lee SK..  (2021)  Antitumor Activity of Asperphenin B by Induction of Apoptosis and Regulation of Glyceraldehyde-3-phosphate Dehydrogenase in Human Colorectal Cancer Cells.,  84  (3.0): [PMID:33398999] [10.1021/acs.jnatprod.0c01155]

Source

Source(1):

• Scientific Literature