ID: ALA4441156

Max Phase: Preclinical

Molecular Formula: C51H73N10O25P

Molecular Weight: 1257.16

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](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/C51H73N10O25P/c1-9-22(6)41(60-51(81)42(23(7)62)61-48(78)33(19-38(70)71)56-46(76)31(17-36(66)67)53-24(8)63)50(80)58-30(13-25-14-39(72)85-34-15-26(10-11-27(25)34)86-87(82,83)84)45(75)55-32(18-37(68)69)47(77)59-40(21(4)5)49(79)57-29(12-20(2)3)44(74)54-28(43(52)73)16-35(64)65/h10-11,14-15,20-23,28-33,40-42,62H,9,12-13,16-19H2,1-8H3,(H2,52,73)(H,53,63)(H,54,74)(H,55,75)(H,56,76)(H,57,79)(H,58,80)(H,59,77)(H,60,81)(H,61,78)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H2,82,83,84)/t22-,23+,28-,29-,30-,31-,32-,33-,40-,41-,42-/m0/s1

Standard InChI Key:  USIAOGSKOJHRHX-MHLGECDUSA-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: 1257.16

Molecular Weight (Monoisotopic): 1256.4486

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