ID: ALA3765340

Max Phase: Preclinical

Molecular Formula: C15H17N5O5

Molecular Weight: 347.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@@H]1O[C@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11+,12+,15-/m0/s1

Standard InChI Key:  CAGLGYNQQSIUGX-NFOTXUCKSA-N

Molecule Features

Natural Product: Yes

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: 347.33

Molecular Weight (Monoisotopic): 347.1230

AlogP: -0.36

#Rotatable Bonds: 5

Polar Surface Area: 138.69

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa: 4.67

CX LogP: -1.00

CX LogD: -1.00

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: 0.24

References

1. Tzou YM, Bailey SK, Yuan K, Shin R, Zhang W, Chen Y, Singh RK, Shevde LA, Krishna NR..  (2016)  Identification of initial leads directed at the calmodulin-binding region on the Src-SH2 domain that exhibit anti-proliferation activity against pancreatic cancer.,  26  (4): [PMID:26803204] [10.1016/j.bmcl.2016.01.027]

Source

Source(1):

• Scientific Literature