ID: ALA4796705

Max Phase: Preclinical

Molecular Formula: C28H22N4O6S2

Molecular Weight: 574.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@]1(OC(=O)CNC(=S)NC(=O)c2cccs2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1

Standard InChI:  InChI=1S/C28H22N4O6S2/c1-2-28(38-22(33)12-29-27(39)31-24(34)21-8-5-9-40-21)18-11-20-23-16(10-15-6-3-4-7-19(15)30-23)13-32(20)25(35)17(18)14-37-26(28)36/h3-11H,2,12-14H2,1H3,(H2,29,31,34,39)/t28-/m0/s1

Standard InChI Key:  CNUWRMCLSHBGKU-NDEPHWFRSA-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: 574.64

Molecular Weight (Monoisotopic): 574.0981

AlogP: 3.00

#Rotatable Bonds: 5

Polar Surface Area: 128.62

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.32

CX Basic pKa: 3.07

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -0.23

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