ID: ALA2426319

Max Phase: Preclinical

Molecular Formula: C36H46N4O7

Molecular Weight: 646.79

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[nH]c3ccccc23)C(=O)N[C@H]1c1ccc(O)cc1

Standard InChI:  InChI=1S/C36H46N4O7/c1-20-16-21(2)24(5)47-36(45)32(46-7)31(25-12-14-27(41)15-13-25)39-34(43)30(18-26-19-37-29-11-9-8-10-28(26)29)40(6)35(44)23(4)38-33(42)22(3)17-20/h8-16,19,21-24,30-32,37,41H,17-18H2,1-7H3,(H,38,42)(H,39,43)/b20-16+/t21-,22+,23+,24-,30-,31+,32+/m1/s1

Standard InChI Key:  IEKCRWAFVYJECW-XYDQKOHOSA-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: 646.79

Molecular Weight (Monoisotopic): 646.3366

AlogP: 4.17

#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: 4.14

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.25

Np Likeness Score: 1.61

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