ID: ALA4581263

Max Phase: Preclinical

Molecular Formula: C53H77N10O21P

Molecular Weight: 1221.22

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C53H77N10O21P/c1-9-26(6)43(60-51(77)44(27(7)64)61-48(74)37-13-11-17-63(37)53(79)35(23-40(68)69)55-28(8)65)50(76)58-34(19-29-20-41(70)83-38-21-30(14-15-31(29)38)84-85(80,81)82)52(78)62-16-10-12-36(62)47(73)59-42(25(4)5)49(75)57-33(18-24(2)3)46(72)56-32(45(54)71)22-39(66)67/h14-15,20-21,24-27,32-37,42-44,64H,9-13,16-19,22-23H2,1-8H3,(H2,54,71)(H,55,65)(H,56,72)(H,57,75)(H,58,76)(H,59,73)(H,60,77)(H,61,74)(H,66,67)(H,68,69)(H2,80,81,82)/t26-,27+,32-,33-,34-,35-,36-,37-,42-,43-,44-/m0/s1

Standard InChI Key:  LZYUDAFJZWUGSH-RGPAPDTMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1221.22

Molecular Weight (Monoisotopic): 1220.5002

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Ma ES, Barrios AM..  (2019)  Rational design of a SHP-2 targeted, fluorogenic peptide substrate.,  29  (17): [PMID:31351693] [10.1016/j.bmcl.2019.07.034]

Source

Source(1):

• Scientific Literature