ID: ALA3217836

Max Phase: Preclinical

Molecular Formula: C35H40N8O4

Molecular Weight: 636.76

Molecule Type: Protein

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C35H40N8O4/c36-27(13-8-16-39-35(37)38)32(44)42-30(17-23-19-40-28-14-6-4-11-25(23)28)33(45)43-31(34(46)47-21-22-9-2-1-3-10-22)18-24-20-41-29-15-7-5-12-26(24)29/h1-7,9-12,14-15,19-20,27,30-31,40-41H,8,13,16-18,21,36H2,(H,42,44)(H,43,45)(H4,37,38,39)/t27-,30-,31-/m0/s1

Standard InChI Key:  UJJWKXTWEXCQFS-NAYUSWPISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 636.76

Molecular Weight (Monoisotopic): 636.3173

AlogP: 2.74

#Rotatable Bonds: 15

Polar Surface Area: 204.00

Molecular Species: BASE

HBA: 6

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.19

CX Basic pKa: 11.82

CX LogP: 2.44

CX LogD: -0.12

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.04

Np Likeness Score: 0.07

References

1. Liu L, Wei L, Yang Y, Zhao M, Zhang X, Zheng M, Wang Y, Peng S.  (2011)  A class of novel AA-Trp-Trp-OBzl: synthesis, in vitro anti-proliferation, in vivo anti-tumor action, and intercalation mechanism,  2  (2): [10.1039/C0MD00208A]

Source

Source(1):

• Scientific Literature