10-hydroxycamptothecine

ID: ALA4874232

Chembl Id: CHEMBL4874232

PubChem CID: 60056031

Max Phase: Preclinical

Molecular Formula: C21H18N2O4

Molecular Weight: 362.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1

Standard InChI:  InChI=1S/C21H18N2O4/c1-2-21(27)15-9-17-19-12(7-11-8-13(24)3-5-16(11)22-19)10-23(17)20(26)14(15)4-6-18(21)25/h3,5,7-9,24,27H,2,4,6,10H2,1H3

Standard InChI Key:  YLBSLRYIFGNTQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4874232

   19-Ethyl-7,19-dihydroxy-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

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: 362.39

Molecular Weight (Monoisotopic): 362.1267

AlogP: 2.24

#Rotatable Bonds: 1

Polar Surface Area: 92.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.66

CX Basic pKa: 3.17

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: 1.03

References

1. Yang WS, Qi XR, Xu QZ, Yuan CH, Yi YH, Tang HF, Shen L, Han H..  (2021)  A new sulfated triterpene glycoside from the sea cucumber Colochirus quadrangularis, and evaluation of its antifungal, antitumor and immunomodulatory activities.,  41  [PMID:34000508] [10.1016/j.bmc.2021.116188]

Source

Source(1):

• Scientific Literature