ID: ALA183955

Max Phase: Preclinical

Molecular Formula: C28H43N5O4

Molecular Weight: 513.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C1/C(=O)NC(=O)N1C)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1

Standard InChI:  InChI=1S/C28H43N5O4/c1-17(2)19(16-20-23(34)31-26(37)33(20)10)32(9)25(36)22(27(3,4)5)30-24(35)21(29-8)28(6,7)18-14-12-11-13-15-18/h11-17,19,21-22,29H,1-10H3,(H,30,35)(H,31,34,37)/b20-16-/t19-,21-,22-/m1/s1

Standard InChI Key:  XHQRXCCMFVCFTO-SYAGSKQDSA-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: 513.68

Molecular Weight (Monoisotopic): 513.3315

AlogP: 2.63

#Rotatable Bonds: 9

Polar Surface Area: 110.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.18

CX Basic pKa: 8.44

CX LogP: 1.52

CX LogD: 1.45

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: 0.79

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