ID: ALA363674

Max Phase: Preclinical

Molecular Formula: C32H50N4O6

Molecular Weight: 586.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N1CC(O)C[C@@H]1C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1

Standard InChI:  InChI=1S/C32H50N4O6/c1-19(2)23(16-20(3)28(39)36-18-22(37)17-24(36)30(41)42)35(10)29(40)26(31(4,5)6)34-27(38)25(33-9)32(7,8)21-14-12-11-13-15-21/h11-16,19,22-26,33,37H,17-18H2,1-10H3,(H,34,38)(H,41,42)/b20-16+/t22?,23-,24-,25-,26-/m1/s1

Standard InChI Key:  KEQRNTVHTPHPFB-OEJWQBDPSA-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: 586.77

Molecular Weight (Monoisotopic): 586.3730

AlogP: 2.56

#Rotatable Bonds: 11

Polar Surface Area: 139.28

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.90

CX Basic pKa: 8.41

CX LogP: 0.60

CX LogD: 0.56

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: 0.99

References

1. Zask A, Birnberg G, Cheung K, Kaplan J, Niu C, Norton E, Yamashita A, Beyer C, Krishnamurthy G, Greenberger LM, Loganzo F, Ayral-Kaloustian S..  (2004)  D-piece modifications of the hemiasterlin analog HTI-286 produce potent tubulin inhibitors.,  14  (16): [PMID:15261301] [10.1016/j.bmcl.2004.05.005]

Source

Source(1):

• Scientific Literature