ID: ALA4163796

Max Phase: Preclinical

Molecular Formula: C23H31ClFN5O7

Molecular Weight: 507.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCC(=O)OCn1cc(F)c(=O)[nH]c1=O.Cl

Standard InChI:  InChI=1S/C23H30FN5O7.ClH/c1-13(2)8-17(27-22(34)19(31)16(25)9-14-6-4-3-5-7-14)21(33)26-10-18(30)36-12-29-11-15(24)20(32)28-23(29)35;/h3-7,11,13,16-17,19,31H,8-10,12,25H2,1-2H3,(H,26,33)(H,27,34)(H,28,32,35);1H/t16-,17+,19+;/m1./s1

Standard InChI Key:  QVBSNIDCWLTTJC-UVXJWDRCSA-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: 507.52

Molecular Weight (Monoisotopic): 507.2129

AlogP: -1.25

#Rotatable Bonds: 12

Polar Surface Area: 185.61

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.90

CX Basic pKa: 8.54

CX LogP: -1.04

CX LogD: -1.35

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -0.33

References

1. Jiang Y, Li X, Hou J, Huang Y, Wang X, Jia Y, Wang Q, Xu W, Zhang J, Zhang Y..  (2018)  Synthesis and biological characterization of ubenimex-fluorouracil conjugates for anti-cancer therapy.,  143  [PMID:29202398] [10.1016/j.ejmech.2017.11.074]

Source

Source(1):

• Scientific Literature