ID: ALA4299622

Max Phase: Preclinical

Molecular Formula: C179H262ClN43O52

Molecular Weight: 3883.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCC(NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cccc(Cl)c1)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(=O)NC(Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@H](C)O)[C@@H](C)CC)[C@H](C)O)[C@@H](C)CC)[C@H](C)CC)[C@@H](C)CC)[C@H](C)O

Standard InChI:  InChI=1S/C179H262ClN43O52/c1-21-26-50-110(199-155(252)114(57-59-135(233)234)200-164(261)126(76-138(239)240)213-171(268)130(84-225)216-161(258)119(67-98-41-29-27-30-42-98)209-170(267)129(83-224)197-134(232)82-192-152(249)125(75-137(237)238)196-133(231)81-191-151(248)108(182)72-106-80-188-85-193-106)153(250)206-122(69-100-45-39-48-105(180)66-100)169(266)222-147(97(20)228)178(275)220-143(91(14)24-4)174(271)214-117(63-87(8)9)159(256)212-128(78-140(243)244)166(263)208-121(70-101-54-55-102-46-33-34-47-103(102)65-101)160(257)204-116(62-86(6)7)158(255)195-93(16)149(246)194-94(17)150(247)198-112(53-40-61-189-179(186)187)154(251)211-127(77-139(241)242)165(262)207-120(68-99-43-31-28-32-44-99)168(265)219-142(90(13)23-3)173(270)215-124(73-132(184)230)163(260)210-123(71-104-79-190-109-51-36-35-49-107(104)109)162(259)205-118(64-88(10)11)167(264)218-141(89(12)22-2)172(269)202-113(56-58-131(183)229)157(254)221-145(95(18)226)176(273)201-111(52-37-38-60-181)156(253)217-144(92(15)25-5)175(272)223-146(96(19)227)177(274)203-115(148(185)245)74-136(235)236/h27-36,39,41-49,51,54-55,65-66,79-80,85-97,108,110-130,141-147,190,224-228H,21-26,37-38,40,50,52-53,56-64,67-78,81-84,181-182H2,1-20H3,(H2,183,229)(H2,184,230)(H2,185,245)(H,188,193)(H,191,248)(H,192,249)(H,194,246)(H,195,255)(H,196,231)(H,197,232)(H,198,247)(H,199,252)(H,200,261)(H,201,273)(H,202,269)(H,203,274)(H,204,257)(H,205,259)(H,206,250)(H,207,262)(H,208,263)(H,209,267)(H,210,260)(H,211,251)(H,212,256)(H,213,268)(H,214,271)(H,215,270)(H,216,258)(H,217,253)(H,218,264)(H,219,265)(H,220,275)(H,221,254)(H,222,266)(H,223,272)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H4,186,187,189)/t89-,90+,91-,92-,93-,94-,95-,96-,97-,108-,110?,111+,112-,113+,114+,115-,116-,117+,118+,119+,120-,121?,122-,123+,124-,125+,126+,127-,128+,129+,130+,141+,142-,143+,144+,145+,146+,147+/m0/s1

Standard InChI Key:  KBZMQHORPGFJHW-HIRXBDEISA-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: 3883.77

Molecular Weight (Monoisotopic): 3880.8868

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. Wiśniewski K, Sueiras-Diaz J, Jiang G, Galyean R, Lu M, Thompson D, Wang YC, Croston G, Posch A, Hargrove DM, Wiśniewska H, Laporte R, Dwyer JJ, Qi S, Srinivasan K, Hartwig J, Ferdyan N, Mares M, Kraus J, Alagarsamy S, Rivière PJ, Schteingart CD..  (2016)  Synthesis and Pharmacological Characterization of Novel Glucagon-like Peptide-2 (GLP-2) Analogues with Low Systemic Clearance.,  59  (7): [PMID:26986178] [10.1021/acs.jmedchem.5b01909]

Source

Source(1):

• Scientific Literature