20-O-((4-methoxybenzoyl)carbamothioyl)-L-phenylalaninate-camptothecin

ID: ALA4756513

PubChem CID: 162655284

Max Phase: Preclinical

Molecular Formula: C38H32N4O7S

Molecular Weight: 688.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@]1(OC(=O)[C@H](Cc2ccccc2)NC(=S)NC(=O)c2ccc(OC)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1

Standard InChI:  InChI=1S/C38H32N4O7S/c1-3-38(28-19-31-32-25(18-24-11-7-8-12-29(24)39-32)20-42(31)34(44)27(28)21-48-36(38)46)49-35(45)30(17-22-9-5-4-6-10-22)40-37(50)41-33(43)23-13-15-26(47-2)16-14-23/h4-16,18-19,30H,3,17,20-21H2,1-2H3,(H2,40,41,43,50)/t30-,38-/m0/s1

Standard InChI Key:  QJNLTVIMPKUYKJ-BFXRBFBZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756513

   ---

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

Calculated Properties

Molecular Weight: 688.76

Molecular Weight (Monoisotopic): 688.1992

AlogP: 4.55

#Rotatable Bonds: 8

Polar Surface Area: 137.85

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.27

CX Basic pKa: 3.07

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 5

Heavy Atoms: 50

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