ID: ALA2304201

Max Phase: Preclinical

Molecular Formula: C30H34N4O7

Molecular Weight: 562.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc(O)c(c2)[C@]2(C(=O)Nc3ccccc32)c2oc(nc2CO)[C@H](C(C)C)NC1=O

Standard InChI:  InChI=1S/C30H34N4O7/c1-14(2)23-28-32-21(13-35)25(41-28)30(17-7-5-6-8-19(17)33-29(30)40)18-11-16(9-10-22(18)36)12-20(26(38)34-23)31-27(39)24(37)15(3)4/h5-11,14-15,20,23-24,35-37H,12-13H2,1-4H3,(H,31,39)(H,33,40)(H,34,38)/t20-,23-,24-,30-/m0/s1

Standard InChI Key:  CCWVMYBORGGXGH-IKNLQEEFSA-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: 562.62

Molecular Weight (Monoisotopic): 562.2427

AlogP: 2.03

#Rotatable Bonds: 5

Polar Surface Area: 174.02

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.07

CX Basic pKa:

CX LogP: 1.57

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: 0.82

References

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

2. 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