ID: ALA2426320

Max Phase: Preclinical

Molecular Formula: C36H45ClN4O7

Molecular Weight: 681.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1C(=O)O[C@H](C)[C@H](C)/C=C(\C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Cl)[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(O)cc1

Standard InChI:  InChI=1S/C36H45ClN4O7/c1-19-16-20(2)23(5)48-36(46)31(47-7)30(24-12-14-25(42)15-13-24)40-34(44)29(18-27-26-10-8-9-11-28(26)39-32(27)37)41(6)35(45)22(4)38-33(43)21(3)17-19/h8-16,20-23,29-31,39,42H,17-18H2,1-7H3,(H,38,43)(H,40,44)/b19-16+/t20-,21+,22+,23-,29-,30+,31+/m1/s1

Standard InChI Key:  SRZJEPUYAKAFIE-KCQCJHCESA-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: 681.23

Molecular Weight (Monoisotopic): 680.2977

AlogP: 4.83

#Rotatable Bonds: 4

Polar Surface Area: 150.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.47

CX Basic pKa:

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.23

Np Likeness Score: 1.58

References

1. Ma CI, Diraviyam K, Maier ME, Sept D, Sibley LD..  (2013)  Synthetic chondramide A analogues stabilize filamentous actin and block invasion by Toxoplasma gondii.,  76  (9): [PMID:24020843] [10.1021/np400196w]

Source

Source(1):

• Scientific Literature