ID: ALA4548611

Max Phase: Preclinical

Molecular Formula: C50H73N10O24P

Molecular Weight: 1229.15

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=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)N[C@@H](CC(=O)O)C(=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/C50H73N10O24P/c1-9-22(6)40(59-50(79)41(23(7)62)60-47(76)33(19-61)57-45(74)31(17-36(66)67)52-24(8)63)49(78)56-30(13-25-14-38(70)83-34-15-26(10-11-27(25)34)84-85(80,81)82)44(73)54-32(18-37(68)69)46(75)58-39(21(4)5)48(77)55-29(12-20(2)3)43(72)53-28(42(51)71)16-35(64)65/h10-11,14-15,20-23,28-33,39-41,61-62H,9,12-13,16-19H2,1-8H3,(H2,51,71)(H,52,63)(H,53,72)(H,54,73)(H,55,77)(H,56,78)(H,57,74)(H,58,75)(H,59,79)(H,60,76)(H,64,65)(H,66,67)(H,68,69)(H2,80,81,82)/t22-,23+,28-,29-,30-,31-,32-,33-,39-,40-,41-/m0/s1

Standard InChI Key:  WGKSNFBRKMUBQT-AUYKUYRXSA-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: 1229.15

Molecular Weight (Monoisotopic): 1228.4537

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