ID: ALA4587580

Max Phase: Preclinical

Molecular Formula: C29H41N5O8S

Molecular Weight: 619.74

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCC(C)C)C2)C(=O)O)c(C)c1

Standard InChI:  InChI=1S/C29H41N5O8S/c1-18(2)16-42-29(38)34-15-23(12-22(34)13-31-25-8-6-7-9-30-25)41-17-26(35)32-14-24(28(36)37)33-43(39,40)27-20(4)10-19(3)11-21(27)5/h6-11,18,22-24,33H,12-17H2,1-5H3,(H,30,31)(H,32,35)(H,36,37)/t22-,23+,24-/m0/s1

Standard InChI Key:  IMTRJSSHLPRQPW-VXNXHJTFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 619.74

Molecular Weight (Monoisotopic): 619.2676

AlogP: 2.22

#Rotatable Bonds: 14

Polar Surface Area: 176.26

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.40

CX Basic pKa: 6.63

CX LogP: 0.94

CX LogD: 0.14

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: -0.96

References

1.  (2013)  Compounds for the inhibition of angiogenesis and use thereof, 

Source

Source(1):

• Patent Bioactivity Data