ID: ALA4534036

Max Phase: Preclinical

Molecular Formula: C30H40ClN5O9

Molecular Weight: 613.67

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(C)c2)n1)[C@@H](CC)N(O)C=O.Cl

Standard InChI:  InChI=1S/C30H39N5O9.ClH/c1-4-6-7-9-21(25(5-2)35(44)17-36)27(39)31-16-32-29(41)23-11-8-10-22(33-23)19-12-13-20(18(3)14-19)28(40)34-24(30(42)43)15-26(37)38;/h8,10-14,17,21,24-25,44H,4-7,9,15-16H2,1-3H3,(H,31,39)(H,32,41)(H,34,40)(H,37,38)(H,42,43);1H/t21-,24+,25-;/m1./s1

Standard InChI Key:  QHCSULSRIUITGX-HDFQZRMESA-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: 613.67

Molecular Weight (Monoisotopic): 613.2748

AlogP: 2.34

#Rotatable Bonds: 18

Polar Surface Area: 215.33

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.35

CX Basic pKa: 2.28

CX LogP: 2.71

CX LogD: -2.68

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.05

Np Likeness Score: -0.20

References

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

Source

Source(1):

• Patent Bioactivity Data