ID: ALA101475

Max Phase: Preclinical

Molecular Formula: C27H23N3O8S2

Molecular Weight: 581.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)S(=O)(=O)c4cccs4)ccc3nc2-1

Standard InChI:  InChI=1S/C27H23N3O8S2/c1-2-27(34)19-12-21-23-16(13-30(21)24(31)18(19)14-38-25(27)32)10-15-11-17(5-6-20(15)29-23)37-8-7-28-26(33)40(35,36)22-4-3-9-39-22/h3-6,9-12,34H,2,7-8,13-14H2,1H3,(H,28,33)

Standard InChI Key:  LFVXKZQDADINDE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 581.63

Molecular Weight (Monoisotopic): 581.0927

AlogP: 2.70

#Rotatable Bonds: 6

Polar Surface Area: 153.89

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.64

CX Basic pKa: 3.15

CX LogP: 1.76

CX LogD: 1.76

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -0.05

References

1. Zhao R, Oreski B, Lown J.  (1995)  Synthesis and antitumor activity of camptothecin derivatives bearing five-membered heterocycle containing 10-substituents,  5  (24): [10.1016/0960-894X(95)00538-5]

Source

Source(1):

• Scientific Literature