ID: ALA4796713

Max Phase: Preclinical

Molecular Formula: C202H350N54O56S

Molecular Weight: 4463.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)CCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C202H350N54O56S/c1-18-20-61-131(236-191(304)150(91-104-313-17)231-158(267)112-226-173(286)144(78-85-160(270)271)234-171(284)119(9)108-223-169(282)118(8)107-225-197(310)167(117(7)19-2)255-193(306)139(65-37-34-56-100-218-125(15)262)243-178(291)132(66-42-48-92-203)235-172(285)121(11)228-176(289)141(72-57-101-219-200(210)211)250-198(311)166(116(5)6)254-192(305)140(71-47-53-97-208)244-189(302)148(82-89-164(278)279)248-185(298)143(74-59-103-221-202(214)215)245-187(300)146(80-87-162(274)275)230-157(266)111-227-174(287)145(79-86-161(272)273)246-194(307)151(105-115(3)4)229-126(16)263)177(290)239-135(67-43-49-93-204)181(294)238-134(64-36-33-55-99-217-124(14)261)186(299)253-154(114-258)196(309)256-168(122(12)259)199(312)251-152(106-127-110-222-129-62-41-40-60-128(127)129)195(308)252-153(113-257)175(288)224-109-120(10)170(283)233-142(73-58-102-220-201(212)213)184(297)242-137(69-45-51-95-206)182(295)240-136(68-44-50-94-205)180(293)237-133(63-35-32-54-98-216-123(13)260)179(292)241-138(70-46-52-96-207)183(296)247-149(83-90-165(280)281)190(303)249-147(81-88-163(276)277)188(301)232-130(77-84-156(209)265)155(264)75-38-30-28-26-24-22-21-23-25-27-29-31-39-76-159(268)269/h40-41,60,62,110,115-122,130-154,166-168,222,257-259H,18-39,42-59,61,63-109,111-114,203-208H2,1-17H3,(H2,209,265)(H,216,260)(H,217,261)(H,218,262)(H,223,282)(H,224,288)(H,225,310)(H,226,286)(H,227,287)(H,228,289)(H,229,263)(H,230,266)(H,231,267)(H,232,301)(H,233,283)(H,234,284)(H,235,285)(H,236,304)(H,237,293)(H,238,294)(H,239,290)(H,240,295)(H,241,292)(H,242,297)(H,243,291)(H,244,302)(H,245,300)(H,246,307)(H,247,296)(H,248,298)(H,249,303)(H,250,311)(H,251,312)(H,252,308)(H,253,299)(H,254,305)(H,255,306)(H,256,309)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H4,210,211,219)(H4,212,213,220)(H4,214,215,221)/t117-,118-,119-,120-,121-,122+,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,166-,167-,168-/m0/s1

Standard InChI Key:  MJANBUAPJMXTOX-ASSMQQEDSA-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: 4463.41

Molecular Weight (Monoisotopic): 4460.5920

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. Mallart S,Ingenito R,Bianchi E,Bresciani A,Esposito S,Gallo M,Magotti P,Monteagudo E,Orsatti L,Roversi D,Santoprete A,Tucci F,Veneziano M,Bartsch R,Boehm C,Brasseur D,Bruneau P,Corbier A,Froissant J,Gauzy-Lazo L,Gervat V,Marguet F,Menguy I,Minoletti C,Nicolas MF,Pasquier O,Poirier B,Raux A,Riva L,Janiak P,Strobel H,Duclos O,Illiano S.  (2021)  Identification of Potent and Long-Acting Single-Chain Peptide Mimetics of Human Relaxin-2 for Cardiovascular Diseases.,  64  (4.0): [PMID:33555858] [10.1021/acs.jmedchem.0c01533]

Source

Source(1):

• Scientific Literature