ID: ALA4751079

Max Phase: Preclinical

Molecular Formula: C109H131N23O22

Molecular Weight: 2115.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc4cc(O)ccc4c3Oc3c2ccc2cc(O)ccc32)C(N)=O)NC1=O

Standard InChI:  InChI=1S/C109H131N23O22/c1-60(2)90-102(147)129-85(58-88(136)117-45-48-151-49-50-152-59-89(137)122-78(93(110)138)19-8-9-41-118-94(139)68-31-38-75-74(57-68)105(150)154-109(75)76-39-29-66-55-70(134)34-36-72(66)91(76)153-92-73-37-35-71(135)56-67(73)30-40-77(92)109)99(144)127-82(52-61-15-4-3-5-16-61)98(143)128-84(54-63-25-28-64-17-6-7-18-65(64)51-63)97(142)125-81(22-12-44-121-108(115)116)103(148)132-47-14-24-87(132)104(149)131-46-13-23-86(131)101(146)124-80(21-11-43-120-107(113)114)95(140)123-79(20-10-42-119-106(111)112)96(141)126-83(100(145)130-90)53-62-26-32-69(133)33-27-62/h3-7,15-18,25-40,51,55-57,60,78-87,90,133-135H,8-14,19-24,41-50,52-54,58-59H2,1-2H3,(H2,110,138)(H,117,136)(H,118,139)(H,122,137)(H,123,140)(H,124,146)(H,125,142)(H,126,141)(H,127,144)(H,128,143)(H,129,147)(H,130,145)(H4,111,112,119)(H4,113,114,120)(H4,115,116,121)/t78-,79-,80-,81+,82-,83-,84-,85-,86-,87+,90-/m0/s1

Standard InChI Key:  WRXQIVSHTGOIJJ-PARASPEISA-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: 2115.39

Molecular Weight (Monoisotopic): 2113.9839

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. Wen J,Liao H,Stachowski K,Hempfling JP,Qian Z,Yuan C,Foster MP,Pei D.  (2020)  Rational design of cell-permeable cyclic peptides containing a d-Pro-l-Pro motif.,  28  (20.0): [PMID:33069067] [10.1016/j.bmc.2020.115711]

Source

Source(1):

• Scientific Literature