ID: ALA4568184

Max Phase: Preclinical

Molecular Formula: C181H283N43O53

Molecular Weight: 3909.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](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@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)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](C)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

Standard InChI:  InChI=1S/C181H283N43O53/c1-22-26-27-28-29-30-31-32-33-34-35-36-43-60-135(234)189-70-49-47-58-115(202-165(262)124(77-108-61-63-111(232)64-62-108)215-179(276)147(103(19)229)223-173(270)133(90-227)216-164(261)122(73-93(7)8)209-159(256)119(66-68-138(237)238)203-172(269)132(89-226)217-180(277)148(104(20)230)222-170(267)126(76-107-53-41-38-42-54-107)212-171(268)131(88-225)200-137(236)87-193-156(253)128(81-140(241)242)199-136(235)86-192-155(252)113(183)79-110-85-188-91-194-110)157(254)213-129(82-141(243)244)163(260)197-100(16)153(250)207-121(72-92(5)6)162(259)196-98(14)151(248)195-99(15)152(249)201-117(59-50-71-190-181(186)187)158(255)214-130(83-142(245)246)167(264)211-125(75-106-51-39-37-40-52-106)169(266)219-143(95(11)23-2)174(271)198-101(17)154(251)208-127(78-109-84-191-114-56-45-44-55-112(109)114)166(263)210-123(74-94(9)10)168(265)220-144(96(12)24-3)175(272)205-118(65-67-134(184)233)161(258)221-146(102(18)228)177(274)204-116(57-46-48-69-182)160(257)218-145(97(13)25-4)176(273)224-149(105(21)231)178(275)206-120(150(185)247)80-139(239)240/h37-42,44-45,51-56,61-64,84-85,91-105,113,115-133,143-149,191,225-232H,22-36,43,46-50,57-60,65-83,86-90,182-183H2,1-21H3,(H2,184,233)(H2,185,247)(H,188,194)(H,189,234)(H,192,252)(H,193,253)(H,195,248)(H,196,259)(H,197,260)(H,198,271)(H,199,235)(H,200,236)(H,201,249)(H,202,262)(H,203,269)(H,204,274)(H,205,272)(H,206,275)(H,207,250)(H,208,251)(H,209,256)(H,210,263)(H,211,264)(H,212,268)(H,213,254)(H,214,255)(H,215,276)(H,216,261)(H,217,277)(H,218,257)(H,219,266)(H,220,265)(H,221,258)(H,222,267)(H,223,270)(H,224,273)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H4,186,187,190)/t95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,105+,113-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,143-,144-,145-,146-,147-,148-,149-/m0/s1

Standard InChI Key:  FTAMKPDLWNLXFZ-LIUYBVKWSA-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: 3909.50

Molecular Weight (Monoisotopic): 3907.0771

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. Suzuki R, Brown GA, Christopher JA, Scully CCG, Congreve M..  (2020)  Recent Developments in Therapeutic Peptides for the Glucagon-like Peptide 1 and 2 Receptors.,  63  (3): [PMID:31577440] [10.1021/acs.jmedchem.9b00835]

Source

Source(1):

• Scientific Literature