ID: ALA3217837

Max Phase: Preclinical

Molecular Formula: C35H40N6O4

Molecular Weight: 608.74

Molecule Type: Protein

Representations

Canonical SMILES:  NCCCC[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/C35H40N6O4/c36-17-9-8-14-28(37)33(42)40-31(18-24-20-38-29-15-6-4-12-26(24)29)34(43)41-32(35(44)45-22-23-10-2-1-3-11-23)19-25-21-39-30-16-7-5-13-27(25)30/h1-7,10-13,15-16,20-21,28,31-32,38-39H,8-9,14,17-19,22,36-37H2,(H,40,42)(H,41,43)/t28-,31-,32-/m0/s1

Standard InChI Key:  IHYQSMPYDOHXJN-MHDHXZMLSA-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: 608.74

Molecular Weight (Monoisotopic): 608.3111

AlogP: 3.60

#Rotatable Bonds: 15

Polar Surface Area: 168.12

Molecular Species: BASE

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.22

CX Basic pKa: 10.20

CX LogP: 3.60

CX LogD: 0.18

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.08

Np Likeness Score: 0.10

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