ID: ALA4797363

Max Phase: Preclinical

Molecular Formula: C30H23FN4O6S

Molecular Weight: 586.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@]1(OC(=O)CNC(=S)NC(=O)c2ccccc2F)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1

Standard InChI:  InChI=1S/C30H23FN4O6S/c1-2-30(41-24(36)13-32-29(42)34-26(37)18-8-4-5-9-21(18)31)20-12-23-25-17(11-16-7-3-6-10-22(16)33-25)14-35(23)27(38)19(20)15-40-28(30)39/h3-12H,2,13-15H2,1H3,(H2,32,34,37,42)/t30-/m0/s1

Standard InChI Key:  BLMXAVHQZPXBRL-PMERELPUSA-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: 586.60

Molecular Weight (Monoisotopic): 586.1322

AlogP: 3.07

#Rotatable Bonds: 5

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: 11.35

CX Basic pKa: 3.07

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -0.18

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