ID: ALA4794504

Max Phase: Preclinical

Molecular Formula: C31H26N4O6S

Molecular Weight: 582.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@]1(OC(=O)CNC(=S)NC(=O)Cc2ccccc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1

Standard InChI:  InChI=1S/C31H26N4O6S/c1-2-31(41-26(37)15-32-30(42)34-25(36)12-18-8-4-3-5-9-18)22-14-24-27-20(13-19-10-6-7-11-23(19)33-27)16-35(24)28(38)21(22)17-40-29(31)39/h3-11,13-14H,2,12,15-17H2,1H3,(H2,32,34,36,42)/t31-/m0/s1

Standard InChI Key:  JVNBBXWGEDKOOM-HKBQPEDESA-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: 582.64

Molecular Weight (Monoisotopic): 582.1573

AlogP: 2.86

#Rotatable Bonds: 6

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: 9.79

CX Basic pKa: 3.07

CX LogP: 2.94

CX LogD: 2.93

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: 0.08

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