ID: ALA4591998

Max Phase: Preclinical

Molecular Formula: C32H42N4O10

Molecular Weight: 642.71

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)c1)[C@@H](CC)N(O)C=O

Standard InChI:  InChI=1S/C32H42N4O10/c1-4-7-8-12-23(26(5-2)36(45)19-37)30(41)34-18-33-29(40)22-11-9-10-20(15-22)21-13-14-24(27(16-21)46-6-3)31(42)35-25(32(43)44)17-28(38)39/h9-11,13-16,19,23,25-26,45H,4-8,12,17-18H2,1-3H3,(H,33,40)(H,34,41)(H,35,42)(H,38,39)(H,43,44)/t23-,25+,26-/m1/s1

Standard InChI Key:  VBOHPEMWKPCYQP-DMTNHVFBSA-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: 642.71

Molecular Weight (Monoisotopic): 642.2901

AlogP: 3.04

#Rotatable Bonds: 20

Polar Surface Area: 211.67

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.23

CX Basic pKa:

CX LogP: 2.85

CX LogD: -2.85

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.04

Np Likeness Score: -0.15

References

1.  (2017)  Hydroxy formamide derivatives and their use, 

Source

Source(1):

• Patent Bioactivity Data