ID: ALA2373039

Max Phase: Preclinical

Molecular Formula: C26H39N9O7

Molecular Weight: 589.65

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H39N9O7/c1-14(2)20-24(41)35(3)18(12-15-8-5-4-6-9-15)23(40)30-17(13-19(36)37)22(39)33-34-26(42)31-16(21(38)32-20)10-7-11-29-25(27)28/h4-6,8-9,14,16-18,20H,7,10-13H2,1-3H3,(H,30,40)(H,32,38)(H,33,39)(H,36,37)(H4,27,28,29)(H2,31,34,42)/t16-,17-,18-,20-/m0/s1

Standard InChI Key:  LLJAASOTTFNJHX-JPLJXNOCSA-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: 589.65

Molecular Weight (Monoisotopic): 589.2972

AlogP: -2.08

#Rotatable Bonds: 9

Polar Surface Area: 250.44

Molecular Species: ZWITTERION

HBA: 7

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.95

CX Basic pKa: 10.28

CX LogP: -3.55

CX LogD: -3.55

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.09

Np Likeness Score: 1.10

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