ID: ALA3403315

Max Phase: Preclinical

Molecular Formula: C35H56N6O8

Molecular Weight: 688.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)COC(=O)[C@@H]1CCCN1C(C)=O)C(C)C

Standard InChI:  InChI=1S/C35H56N6O8/c1-9-40(10-2)34(46)28(19-24-13-15-25(48-8)16-14-24)38-32(44)27(18-21(3)4)37-33(45)30(22(5)6)39-31(43)26(36)20-49-35(47)29-12-11-17-41(29)23(7)42/h13-16,21-22,26-30H,9-12,17-20,36H2,1-8H3,(H,37,45)(H,38,44)(H,39,43)/t26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  RIONLOFNCHTAMF-IIZANFQQSA-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: 688.87

Molecular Weight (Monoisotopic): 688.4160

AlogP: 1.14

#Rotatable Bonds: 18

Polar Surface Area: 189.47

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.91

CX Basic pKa: 7.22

CX LogP: 0.94

CX LogD: 0.72

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.16

Np Likeness Score: -0.34

References

1. Zhen XL, Yin WH, Tian X, Ma ZJ, Fan SM, Han JR, Liu S..  (2015)  Synthesis and biological evaluation of open-chain analogs of cyclic peptides as inhibitors of cellular Shp2 activity.,  23  (10): [PMID:25865131] [10.1016/j.bmc.2015.03.035]

Source

Source(1):

• Scientific Literature