ID: ALA5175117

Max Phase: Preclinical

Molecular Formula: C34H37N3O6

Molecular Weight: 583.69

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(O)cc1)NCCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)/C=C\c1ccc(O)cc1

Standard InChI:  InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)/b19-10+,20-11+,21-12-

Standard InChI Key:  PFDVWJCSCYDRMZ-DZPBDQTJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 583.69

Molecular Weight (Monoisotopic): 583.2682

AlogP: 4.47

#Rotatable Bonds: 15

Polar Surface Area: 139.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.94

CX Basic pKa: 0.22

CX LogP: 4.27

CX LogD: 4.25

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.13

Np Likeness Score: -0.17

References

1. Shi YJ, Zhang J, Wang YW, Ding K, Yan Y, Xia CY, Li XX, He J, Zhang WK, Xu JK..  (2022)  The untapped potential of spermidine alkaloids: Sources, structures, bioactivities and syntheses.,  240  [PMID:35863273] [10.1016/j.ejmech.2022.114600]

Source

Source(1):

• Scientific Literature