ID: ALA183593

Max Phase: Preclinical

Molecular Formula: C32H47N3O2

Molecular Weight: 505.75

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C32H47N3O2/c1-22(2)26(21-23(3)24-17-13-11-14-18-24)35(10)30(37)28(31(4,5)6)34-29(36)27(33-9)32(7,8)25-19-15-12-16-20-25/h11-22,26-28,33H,1-10H3,(H,34,36)/b23-21+/t26-,27-,28-/m1/s1

Standard InChI Key:  AZOHCTJFFUDNKX-ZNWAYWQSSA-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: 505.75

Molecular Weight (Monoisotopic): 505.3668

AlogP: 5.67

#Rotatable Bonds: 10

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.91

CX Basic pKa: 8.41

CX LogP: 6.56

CX LogD: 5.51

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: 0.96

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