ID: ALA3403314

Max Phase: Preclinical

Molecular Formula: C34H53BrN6O7

Molecular Weight: 737.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)C(=O)[C@H](Cc1ccc(Br)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/C34H53BrN6O7/c1-8-40(9-2)33(46)27(18-23-12-14-24(35)15-13-23)38-31(44)26(17-20(3)4)37-32(45)29(21(5)6)39-30(43)25(36)19-48-34(47)28-11-10-16-41(28)22(7)42/h12-15,20-21,25-29H,8-11,16-19,36H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)/t25-,26-,27-,28-,29-/m0/s1

Standard InChI Key:  YJGNWSYDXOZQKI-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: 737.74

Molecular Weight (Monoisotopic): 736.3159

AlogP: 1.90

#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: 11.82

CX Basic pKa: 7.22

CX LogP: 1.86

CX LogD: 1.64

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.18

Np Likeness Score: -0.40

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