ID: ALA2373037

Max Phase: Preclinical

Molecular Formula: C27H40N8O7

Molecular Weight: 588.67

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O

Standard InChI:  InChI=1S/C27H40N8O7/c1-15(2)22-26(42)35(3)19(12-16-8-5-4-6-9-16)25(41)33-18(13-21(37)38)23(39)31-14-20(36)32-17(24(40)34-22)10-7-11-30-27(28)29/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19-,22-/m0/s1

Standard InChI Key:  WROMAHOUFMMNHT-OZIGNCPNSA-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: 588.67

Molecular Weight (Monoisotopic): 588.3020

AlogP: -2.18

#Rotatable Bonds: 9

Polar Surface Area: 238.41

Molecular Species: ZWITTERION

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.98

CX Basic pKa: 10.44

CX LogP: -3.74

CX LogD: -3.74

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.09

Np Likeness Score: 1.37

References

1. Sulyok GA, Gibson C, Goodman SL, Hölzemann G, Wiesner M, Kessler H..  (2001)  Solid-phase synthesis of a nonpeptide RGD mimetic library: new selective alphavbeta3 integrin antagonists.,  44  (12): [PMID:11384239] [10.1021/jm0004953]

Source

Source(1):

• Scientific Literature