ID: ALA3403311

Max Phase: Preclinical

Molecular Formula: C34H54N6O7

Molecular Weight: 658.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)[C@H](Cc1ccccc1)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/C34H54N6O7/c1-8-39(9-2)33(45)27(19-24-14-11-10-12-15-24)37-31(43)26(18-21(3)4)36-32(44)29(22(5)6)38-30(42)25(35)20-47-34(46)28-16-13-17-40(28)23(7)41/h10-12,14-15,21-22,25-29H,8-9,13,16-20,35H2,1-7H3,(H,36,44)(H,37,43)(H,38,42)/t25-,26-,27-,28-,29-/m0/s1

Standard InChI Key:  IGNUCXCFODRZGB-ZIUUJSQJSA-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: 658.84

Molecular Weight (Monoisotopic): 658.4054

AlogP: 1.14

#Rotatable Bonds: 17

Polar Surface Area: 180.24

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.99

CX Basic pKa: 7.22

CX LogP: 1.09

CX LogD: 0.87

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.18

Np Likeness Score: -0.35

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