ID: ALA94599

Max Phase: Preclinical

Molecular Formula: C28H41NO6

Molecular Weight: 487.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=C\c1ccccn1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1

Standard InChI:  InChI=1S/C28H41NO6/c1-17-10-9-12-28(6)23(35-28)15-21(18(2)14-20-11-7-8-13-29-20)34-24(31)16-22(30)27(4,5)26(33)19(3)25(17)32/h7-8,11,13-14,17,19,21-23,25,30,32H,9-10,12,15-16H2,1-6H3/b18-14+/t17-,19+,21-,22-,23-,25-,28+/m0/s1

Standard InChI Key:  SIBRPCAZMYQWFA-NJSQBWDTSA-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: 487.64

Molecular Weight (Monoisotopic): 487.2934

AlogP: 4.11

#Rotatable Bonds: 2

Polar Surface Area: 109.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.64

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: 2.13

References

1. Altmann KH, Bold G, Caravatti G, Flörsheimer A, Guagnano V, Wartmann M..  (2000)  Synthesis and biological evaluation of highly potent analogues of epothilones B and D.,  10  (24): [PMID:11133086] [10.1016/s0960-894x(00)00555-2]

2. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]

3. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]

Source

Source(1):

• Scientific Literature