ID: ALA3612762

Max Phase: Preclinical

Molecular Formula: C24H25ClN2O7

Molecular Weight: 488.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1[C@@H](N)[C@@H](O)[C@H](Oc2ccc3cc(NC(=O)c4ccccc4)c(=O)oc3c2Cl)OC1(C)C

Standard InChI:  InChI=1S/C24H25ClN2O7/c1-24(2)20(31-3)17(26)18(28)23(34-24)32-15-10-9-13-11-14(22(30)33-19(13)16(15)25)27-21(29)12-7-5-4-6-8-12/h4-11,17-18,20,23,28H,26H2,1-3H3,(H,27,29)/t17-,18+,20+,23+/m0/s1

Standard InChI Key:  AFKPHZASFDRAHI-XNSSQMBPSA-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: 488.92

Molecular Weight (Monoisotopic): 488.1350

AlogP: 2.92

#Rotatable Bonds: 5

Polar Surface Area: 133.25

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.60

CX Basic pKa: 8.80

CX LogP: 2.47

CX LogD: 1.06

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: 0.58

References

1. Thakur A, Singla R, Jaitak V..  (2015)  Coumarins as anticancer agents: a review on synthetic strategies, mechanism of action and SAR studies.,  101  [PMID:26188907] [10.1016/j.ejmech.2015.07.010]

Source

Source(1):

• Scientific Literature