ID: ALA4794668

Max Phase: Preclinical

Molecular Formula: C25H22N4O6S

Molecular Weight: 506.54

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@]1(OC(=O)CNC(=S)NC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1

Standard InChI:  InChI=1S/C25H22N4O6S/c1-3-25(35-20(31)10-26-24(36)27-13(2)30)17-9-19-21-15(8-14-6-4-5-7-18(14)28-21)11-29(19)22(32)16(17)12-34-23(25)33/h4-9H,3,10-12H2,1-2H3,(H2,26,27,30,36)/t25-/m0/s1

Standard InChI Key:  AOLQODLHOPKFAG-VWLOTQADSA-N

Molecule Features

Natural Product: No

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: 506.54

Molecular Weight (Monoisotopic): 506.1260

AlogP: 1.64

#Rotatable Bonds: 4

Polar Surface Area: 128.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.86

CX Basic pKa: 3.07

CX LogP: 1.10

CX LogD: 1.10

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: 0.27

References

1. Yang,CJ.; Li,B.; Zhang,ZJ.; Gao,JM.; Wang,MJ.; Zhao,XB.; Song,ZL.; Liu,YQ.; Li,H.; Chen,Y.; Lee,KH.; Morris-Natschke,SL.; Xu,C..  (2020)  Design, synthesis and antineoplastic activity of novel 20(S)-acylthiourea derivatives of camptothecin.,  187  [PMID:31881457] [10.1016/j.ejmech.2019.111971]

Source

Source(1):

• Scientific Literature