ID: ALA3427634

Max Phase: Preclinical

Molecular Formula: C66H94N20O21S

Molecular Weight: 1535.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)n2cc(nn2)C[C@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C66H94N20O21S/c67-48(88)20-16-37-58(99)78-41(27-33-12-14-35(87)15-13-33)59(100)75-38(17-21-49(68)89)64(105)84-25-5-8-44(84)61(102)72-30-52(92)73-36(18-22-53(93)94)57(98)79-42(29-50(69)90)60(101)77-40(56(70)97)28-34-31-86(83-82-34)46(63(104)76-39(19-23-54(95)96)65(106)85-26-6-9-45(85)62(103)74-37)7-3-4-24-71-51(91)11-2-1-10-47-55-43(32-108-47)80-66(107)81-55/h12-15,31,36-47,55,87H,1-11,16-30,32H2,(H2,67,88)(H2,68,89)(H2,69,90)(H2,70,97)(H,71,91)(H,72,102)(H,73,92)(H,74,103)(H,75,100)(H,76,104)(H,77,101)(H,78,99)(H,79,98)(H,93,94)(H,95,96)(H2,80,81,107)/t36-,37-,38-,39-,40+,41-,42-,43-,44-,45-,46+,47-,55-/m0/s1

Standard InChI Key:  YJECQDOVZBMMAZ-RHZWZTDWSA-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: 1535.66

Molecular Weight (Monoisotopic): 1534.6623

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. Meyer C, Hoeger B, Chatterjee J, Köhn M..  (2015)  Azide-alkyne cycloaddition-mediated cyclization of phosphonopeptides and their evaluation as PTP1B binders and enrichment tools.,  23  (12): [PMID:25805211] [10.1016/j.bmc.2015.03.015]

Source

Source(1):

• Scientific Literature