ID: ALA4447351

Max Phase: Preclinical

Molecular Formula: C52H77N10O23P

Molecular Weight: 1241.21

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)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](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)C(C)C

Standard InChI:  InChI=1S/C52H77N10O23P/c1-11-24(8)42(61-52(80)43(25(9)63)62-48(76)34(20-38(69)70)56-46(74)33(19-37(67)68)54-26(10)64)51(79)58-32(15-27-16-39(71)84-35-17-28(12-13-29(27)35)85-86(81,82)83)47(75)59-41(23(6)7)50(78)60-40(22(4)5)49(77)57-31(14-21(2)3)45(73)55-30(44(53)72)18-36(65)66/h12-13,16-17,21-25,30-34,40-43,63H,11,14-15,18-20H2,1-10H3,(H2,53,72)(H,54,64)(H,55,73)(H,56,74)(H,57,77)(H,58,79)(H,59,75)(H,60,78)(H,61,80)(H,62,76)(H,65,66)(H,67,68)(H,69,70)(H2,81,82,83)/t24-,25+,30-,31-,32-,33-,34-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  IDSVIHXHBATOEG-BSJFHTPMSA-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: 1241.21

Molecular Weight (Monoisotopic): 1240.4901

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