ID: ALA4786789

Max Phase: Preclinical

Molecular Formula: C246H433N59O73S

Molecular Weight: 5417.58

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=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/C246H433N59O73S/c1-19-22-24-25-26-27-28-29-30-31-32-33-34-35-36-43-85-194(313)169(86-93-203(322)323)282-232(355)186(90-97-207(330)331)298-234(357)188(92-99-209(334)335)296-222(345)171(76-46-52-101-247)281-202(321)153-378-152-201(320)266-117-68-123-371-128-134-374-133-127-369-121-66-115-264-198(317)149-376-148-197(316)262-113-64-119-367-125-131-373-132-126-368-120-65-114-263-199(318)150-377-151-200(319)265-116-67-122-370-129-135-375-136-130-372-124-69-118-267-217(340)170(73-40-37-58-107-259-162(14)309)286-225(348)175(78-48-54-103-249)290-227(350)177(80-50-56-105-251)291-228(351)181(83-62-111-269-245(255)256)283-214(337)159(11)142-273-220(343)192(146-306)301-239(362)191(139-166-143-271-168-72-45-44-70-167(166)168)300-243(366)212(161(13)308)305-240(363)193(147-307)302-230(353)174(74-41-38-59-108-260-163(15)310)288-226(349)176(79-49-55-104-250)289-223(346)172(71-23-20-2)287-235(358)189(100-137-379-18)280-196(315)145-275-218(341)183(87-94-204(324)325)284-215(338)158(10)141-272-213(336)157(9)140-274-241(364)211(156(8)21-3)304-237(360)178(75-42-39-60-109-261-164(16)311)292-224(347)173(77-47-53-102-248)285-216(339)160(12)277-221(344)180(82-61-110-268-244(253)254)299-242(365)210(155(6)7)303-236(359)179(81-51-57-106-252)293-233(356)187(91-98-208(332)333)297-229(352)182(84-63-112-270-246(257)258)294-231(354)185(89-96-206(328)329)279-195(314)144-276-219(342)184(88-95-205(326)327)295-238(361)190(138-154(4)5)278-165(17)312/h44-45,70,72,143,154-161,169-193,210-212,271,306-308H,19-43,46-69,71,73-142,144-153,247-252H2,1-18H3,(H,259,309)(H,260,310)(H,261,311)(H,262,316)(H,263,318)(H,264,317)(H,265,319)(H,266,320)(H,267,340)(H,272,336)(H,273,343)(H,274,364)(H,275,341)(H,276,342)(H,277,344)(H,278,312)(H,279,314)(H,280,315)(H,281,321)(H,282,355)(H,283,337)(H,284,338)(H,285,339)(H,286,348)(H,287,358)(H,288,349)(H,289,346)(H,290,350)(H,291,351)(H,292,347)(H,293,356)(H,294,354)(H,295,361)(H,296,345)(H,297,352)(H,298,357)(H,299,365)(H,300,366)(H,301,362)(H,302,353)(H,303,359)(H,304,360)(H,305,363)(H,322,323)(H,324,325)(H,326,327)(H,328,329)(H,330,331)(H,332,333)(H,334,335)(H4,253,254,268)(H4,255,256,269)(H4,257,258,270)/t156-,157-,158-,159-,160-,161+,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,210-,211-,212-/m0/s1

Standard InChI Key:  ORMVXDMPPXSEKG-SGTFEQMDSA-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: 5417.58

Molecular Weight (Monoisotopic): 5414.1704

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