(S)-benzyl 2-((S)-2-((S)-2,4-diamino-4-oxobutanamido)-3-(1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanoate

ID: ALA3217839

PubChem CID: 90665289

Max Phase: Preclinical

Molecular Formula: C33H34N6O5

Molecular Weight: 594.67

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  NC(=O)C[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/C33H34N6O5/c34-25(16-30(35)40)31(41)38-28(14-21-17-36-26-12-6-4-10-23(21)26)32(42)39-29(33(43)44-19-20-8-2-1-3-9-20)15-22-18-37-27-13-7-5-11-24(22)27/h1-13,17-18,25,28-29,36-37H,14-16,19,34H2,(H2,35,40)(H,38,41)(H,39,42)/t25-,28-,29-/m0/s1

Standard InChI Key:  UNIUMGHNUXLZDA-FMYROPPKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3217839

   H-Asn-Trp-Trp-OBn

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

Calculated Properties

Molecular Weight: 594.67

Molecular Weight (Monoisotopic): 594.2591

AlogP: 2.35

#Rotatable Bonds: 13

Polar Surface Area: 185.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.09

CX Basic pKa: 7.05

CX LogP: 2.28

CX LogD: 2.12

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.11

Np Likeness Score: -0.03

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