ID: ALA3608430

Max Phase: Preclinical

Molecular Formula: C28H37N9O

Molecular Weight: 515.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)N1C[C@@H]2CN(c3nc(Nc4ccc(N5CCN(C)CC5)cc4)c4ncn(C(C)C)c4n3)C[C@@H]2C1

Standard InChI:  InChI=1S/C28H37N9O/c1-5-24(38)35-14-20-16-36(17-21(20)15-35)28-31-26(25-27(32-28)37(18-29-25)19(2)3)30-22-6-8-23(9-7-22)34-12-10-33(4)11-13-34/h5-9,18-21H,1,10-17H2,2-4H3,(H,30,31,32)/t20-,21+

Standard InChI Key:  CBZIPGPDJXMUAK-OYRHEFFESA-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: 515.67

Molecular Weight (Monoisotopic): 515.3121

AlogP: 2.98

#Rotatable Bonds: 6

Polar Surface Area: 85.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.97

CX LogP: 3.03

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.50

Np Likeness Score: -1.04

References

1. Abdel-Magid AF..  (2015)  Inhibitors of the Epidermal Growth Factor Receptor (EGFR) May Provide Effective Treatment for Lung Adenocarcinoma.,  6  (7): [PMID:26191356] [10.1021/acsmedchemlett.5b00231]

Source

Source(1):

• Scientific Literature