ID: ALA185218

Max Phase: Preclinical

Molecular Formula: C28H45N3O3

Molecular Weight: 471.69

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(C)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1

Standard InChI:  InChI=1S/C28H45N3O3/c1-18(2)22(17-19(3)20(4)32)31(11)26(34)24(27(5,6)7)30-25(33)23(29-10)28(8,9)21-15-13-12-14-16-21/h12-18,22-24,29H,1-11H3,(H,30,33)/b19-17+/t22-,23-,24-/m1/s1

Standard InChI Key:  OTEVTOVSWQOJAU-NXRHLXSYSA-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: 471.69

Molecular Weight (Monoisotopic): 471.3461

AlogP: 4.10

#Rotatable Bonds: 10

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.89

CX Basic pKa: 8.41

CX LogP: 4.81

CX LogD: 3.76

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: 1.35

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