ID: ALA5273769

Max Phase: Preclinical

Molecular Formula: C42H34N4O8S2

Molecular Weight: 786.89

Representations

Canonical SMILES:  CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CSSCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC

Standard InChI:  InChI=1S/C42H34N4O8S2/c1-3-41(51)29-13-33-35-23(15-45(33)37(47)25(29)17-53-39(41)49)27(21-9-5-7-11-31(21)43-35)19-55-56-20-28-22-10-6-8-12-32(22)44-36-24(28)16-46-34(36)14-30-26(38(46)48)18-54-40(50)42(30,52)4-2/h5-14,51-52H,3-4,15-20H2,1-2H3/t41-,42-/m0/s1

Standard InChI Key:  FNZZHPNXELWYGL-COCZKOEFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 786.89

Molecular Weight (Monoisotopic): 786.1818

AlogP: 5.55

#Rotatable Bonds: 7

Polar Surface Area: 162.84

Molecular Species: NEUTRAL

HBA: 14

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.39

CX Basic pKa: 3.29

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 6

Heavy Atoms: 56

QED Weighted: 0.12

Np Likeness Score: 0.48

References

1. Khaiwa N, Maarouf NR, Darwish MH, Alhamad DWM, Sebastian A, Hamad M, Omar HA, Orive G, Al-Tel TH..  (2021)  Camptothecin's journey from discovery to WHO Essential Medicine: Fifty years of promise.,  223  [PMID:34175539] [10.1016/j.ejmech.2021.113639]

Source

Source(1):

• Scientific Literature