ID: ALA4070771

Max Phase: Preclinical

Molecular Formula: C15H17ClN6O

Molecular Weight: 332.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)/N=C1\c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c(c23)N1C

Standard InChI:  InChI=1S/C15H17ClN6O/c1-5(2)20-15-6-4-7(14(19)23)21-12-8(6)13(22(15)3)11(18)9(16)10(12)17/h4-5H,17-18H2,1-3H3,(H2,19,23)/b20-15+

Standard InChI Key:  FXIVAQNXSCTASP-HMMYKYKNSA-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: 332.80

Molecular Weight (Monoisotopic): 332.1152

AlogP: 1.76

#Rotatable Bonds: 2

Polar Surface Area: 123.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.58

CX LogP: 0.61

CX LogD: 0.55

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -0.39

References

1. Reimer D, Hughes CC..  (2017)  Thiol-Based Probe for Electrophilic Natural Products Reveals That Most of the Ammosamides Are Artifacts.,  80  (1): [PMID:28055208] [10.1021/acs.jnatprod.6b00773]

Source

Source(1):

• Scientific Literature