ID: ALA4288799

Max Phase: Preclinical

Molecular Formula: C39H43N3O3

Molecular Weight: 601.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)c(/C=C1\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C1=O)[C@@H]45)cn2Cc1ccc(OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C39H43N3O3/c1-44-33-16-18-36-35(22-33)31(24-41(36)23-27-11-14-32(15-12-27)45-26-28-7-3-2-4-8-28)21-29-13-17-37-34-10-6-20-40-19-5-9-30(38(34)40)25-42(37)39(29)43/h2-4,7-8,11-12,14-16,18,21-22,24,30,34,37-38H,5-6,9-10,13,17,19-20,23,25-26H2,1H3/b29-21+/t30-,34-,37-,38+/m1/s1

Standard InChI Key:  QWPLHBZWPXGYFF-XKHUZNESSA-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: 601.79

Molecular Weight (Monoisotopic): 601.3304

AlogP: 7.16

#Rotatable Bonds: 7

Polar Surface Area: 46.94

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.78

CX LogP: 6.59

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.21

Np Likeness Score: -0.14

References

1. Li Z, Luo M, Cai B, Haroon-Ur-Rashid, Huang M, Jiang J, Wang L, Wu L..  (2018)  Design, synthesis, biological evaluation and structure-activity relationship of sophoridine derivatives bearing pyrrole or indole scaffold as potential antitumor agents.,  157  [PMID:30125725] [10.1016/j.ejmech.2018.08.021]

Source

Source(1):

• Scientific Literature