ID: ALA419544

Max Phase: Preclinical

Molecular Formula: C27H23N3O7

Molecular Weight: 501.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)c4ccco4)ccc3nc2-1

Standard InChI:  InChI=1S/C27H23N3O7/c1-2-27(34)19-12-21-23-16(13-30(21)25(32)18(19)14-37-26(27)33)10-15-11-17(5-6-20(15)29-23)35-9-7-28-24(31)22-4-3-8-36-22/h3-6,8,10-12,34H,2,7,9,13-14H2,1H3,(H,28,31)

Standard InChI Key:  BCLGCSYHUJVNCW-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: 501.50

Molecular Weight (Monoisotopic): 501.1536

AlogP: 2.48

#Rotatable Bonds: 6

Polar Surface Area: 132.89

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.71

CX Basic pKa: 3.15

CX LogP: 1.00

CX LogD: 1.00

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.27

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