ID: ALA4764326

Max Phase: Preclinical

Molecular Formula: C220H385N57O63S

Molecular Weight: 4868.90

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C220H385N57O63S/c1-19-22-24-25-26-27-28-29-30-31-32-33-34-41-77-171(285)146(78-85-172(227)286)254-206(323)163(82-89-181(298)299)270-208(325)165(84-91-183(302)303)268-196(313)148(68-44-50-93-221)253-177(291)130-340-116-113-336-109-106-238-175(289)128-338-114-111-335-108-105-237-176(290)129-339-115-112-337-110-107-239-191(308)147(65-38-35-56-99-234-139(14)281)258-199(316)152(70-46-52-95-223)262-201(318)154(72-48-54-97-225)263-202(319)158(75-60-103-241-219(230)231)255-188(305)136(11)122-245-194(311)169(126-278)273-213(330)168(119-143-123-243-145-64-43-42-62-144(143)145)272-217(334)186(138(13)280)277-214(331)170(127-279)274-204(321)151(66-39-36-57-100-235-140(15)282)260-200(317)153(71-47-53-96-224)261-197(314)149(63-23-20-2)259-209(326)166(92-117-341-18)252-174(288)125-247-192(309)160(79-86-178(292)293)256-189(306)135(10)121-244-187(304)134(9)120-246-215(332)185(133(8)21-3)276-211(328)155(67-40-37-58-101-236-141(16)283)264-198(315)150(69-45-51-94-222)257-190(307)137(12)249-195(312)157(74-59-102-240-218(228)229)271-216(333)184(132(6)7)275-210(327)156(73-49-55-98-226)265-207(324)164(83-90-182(300)301)269-203(320)159(76-61-104-242-220(232)233)266-205(322)162(81-88-180(296)297)251-173(287)124-248-193(310)161(80-87-179(294)295)267-212(329)167(118-131(4)5)250-142(17)284/h42-43,62,64,123,131-138,146-170,184-186,243,278-280H,19-41,44-61,63,65-122,124-130,221-226H2,1-18H3,(H2,227,286)(H,234,281)(H,235,282)(H,236,283)(H,237,290)(H,238,289)(H,239,308)(H,244,304)(H,245,311)(H,246,332)(H,247,309)(H,248,310)(H,249,312)(H,250,284)(H,251,287)(H,252,288)(H,253,291)(H,254,323)(H,255,305)(H,256,306)(H,257,307)(H,258,316)(H,259,326)(H,260,317)(H,261,314)(H,262,318)(H,263,319)(H,264,315)(H,265,324)(H,266,322)(H,267,329)(H,268,313)(H,269,320)(H,270,325)(H,271,333)(H,272,334)(H,273,330)(H,274,321)(H,275,327)(H,276,328)(H,277,331)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,302,303)(H4,228,229,240)(H4,230,231,241)(H4,232,233,242)/t133-,134-,135-,136-,137-,138+,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,184-,185-,186-/m0/s1

Standard InChI Key:  HBATXWPQVSWUJT-QYZUYSDHSA-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: 4868.90

Molecular Weight (Monoisotopic): 4865.8395

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