ID: ALA2153647

Max Phase: Preclinical

Molecular Formula: C28H34N6O7

Molecular Weight: 566.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O)OCc1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C28H34N6O7/c35-24(10-9-23(26(38)39)32-28(40)41-18-19-5-7-20(8-6-19)25(36)37)34-15-13-33(14-16-34)22-4-1-3-21(17-22)31-27-29-11-2-12-30-27/h1,3-8,17,23H,2,9-16,18H2,(H,32,40)(H,36,37)(H,38,39)(H2,29,30,31)/t23-/m0/s1

Standard InChI Key:  MRXQBHPWVQTUKZ-QHCPKHFHSA-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: 566.62

Molecular Weight (Monoisotopic): 566.2489

AlogP: 1.95

#Rotatable Bonds: 10

Polar Surface Area: 172.90

Molecular Species: ZWITTERION

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.43

CX Basic pKa: 9.97

CX LogP: -0.34

CX LogD: -3.10

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.29

Np Likeness Score: -0.79

References

1. Alloatti D, Giannini G, Vesci L, Castorina M, Pisano C, Badaloni E, Cabri W..  (2012)  Camptothecins in tumor homing via an RGD sequence mimetic.,  22  (20): [PMID:22959246] [10.1016/j.bmcl.2012.07.061]

Source

Source(1):

• Scientific Literature