ID: ALA4793468

Max Phase: Preclinical

Molecular Formula: C34H32N4O7S2

Molecular Weight: 672.78

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@]1(OC(=O)[C@H](CCSC)NC(=S)NC(=O)c2ccc(OC)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1

Standard InChI:  InChI=1S/C34H32N4O7S2/c1-4-34(45-31(41)26(13-14-47-3)36-33(46)37-29(39)19-9-11-22(43-2)12-10-19)24-16-27-28-21(15-20-7-5-6-8-25(20)35-28)17-38(27)30(40)23(24)18-44-32(34)42/h5-12,15-16,26H,4,13-14,17-18H2,1-3H3,(H2,36,37,39,46)/t26-,34-/m0/s1

Standard InChI Key:  BCHCEMIHEUIXII-JKFCTSDTSA-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: 672.78

Molecular Weight (Monoisotopic): 672.1712

AlogP: 4.07

#Rotatable Bonds: 9

Polar Surface Area: 137.85

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.28

CX Basic pKa: 3.07

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.17

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