ID: ALA5204285

Max Phase: Preclinical

Molecular Formula: C222H298N72O41S4

Molecular Weight: 4759.56

Representations

Canonical SMILES:  CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCOCCNC(=O)OCC3C4CCc5c6nnc(c5CCC43)SC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@H](CS6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC3=O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C222H298N72O41S4/c1-3-5-47-149-181(301)257-107-177(295)263-167(93-127-103-239-115-259-127)199(319)275-159(85-119-35-11-7-12-36-119)191(311)267-153(55-29-71-245-215(227)228)185(305)281-165(91-125-101-255-147-51-25-21-45-133(125)147)197(317)285-171(97-179(297)298)203(323)273-157(59-33-75-249-219(235)236)189(309)289-175-113-338-211-141-67-63-137-135(61-65-139(141)209(291-293-211)336-111-173(205(325)265-149)287-187(307)155(57-31-73-247-217(231)232)271-195(315)163(89-123-99-253-145-49-23-19-43-131(123)145)279-183(303)151(53-27-69-243-213(223)224)269-193(313)161(87-121-39-15-9-16-40-121)277-201(321)169(283-207(175)327)95-129-105-241-117-261-129)143(137)109-334-221(329)251-77-79-331-81-83-333-84-82-332-80-78-252-222(330)335-110-144-136-62-66-140-142(68-64-138(136)144)212-294-292-210(140)337-112-174-206(326)266-150(48-6-4-2)182(302)258-108-178(296)264-168(94-128-104-240-116-260-128)200(320)276-160(86-120-37-13-8-14-38-120)192(312)268-154(56-30-72-246-216(229)230)186(306)282-166(92-126-102-256-148-52-26-22-46-134(126)148)198(318)286-172(98-180(299)300)204(324)274-158(60-34-76-250-220(237)238)190(310)290-176(114-339-212)208(328)284-170(96-130-106-242-118-262-130)202(322)278-162(88-122-41-17-10-18-42-122)194(314)270-152(54-28-70-244-214(225)226)184(304)280-164(90-124-100-254-146-50-24-20-44-132(124)146)196(316)272-156(188(308)288-174)58-32-74-248-218(233)234/h7-26,35-46,49-52,99-106,115-118,135-138,143-144,149-176,253-256H,3-6,27-34,47-48,53-98,107-114H2,1-2H3,(H,239,259)(H,240,260)(H,241,261)(H,242,262)(H,251,329)(H,252,330)(H,257,301)(H,258,302)(H,263,295)(H,264,296)(H,265,325)(H,266,326)(H,267,311)(H,268,312)(H,269,313)(H,270,314)(H,271,315)(H,272,316)(H,273,323)(H,274,324)(H,275,319)(H,276,320)(H,277,321)(H,278,322)(H,279,303)(H,280,304)(H,281,305)(H,282,306)(H,283,327)(H,284,328)(H,285,317)(H,286,318)(H,287,307)(H,288,308)(H,289,309)(H,290,310)(H,297,298)(H,299,300)(H4,223,224,243)(H4,225,226,244)(H4,227,228,245)(H4,229,230,246)(H4,231,232,247)(H4,233,234,248)(H4,235,236,249)(H4,237,238,250)/t135?,136?,137?,138?,143?,144?,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-/m0/s1

Standard InChI Key:  KBLNYXZHILRCGF-ALGWQCERSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 4759.56

Molecular Weight (Monoisotopic): 4756.2330

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. White AM, Dellsén A, Larsson N, Kaas Q, Jansen F, Plowright AT, Knerr L, Durek T, Craik DJ..  (2022)  Late-Stage Functionalization with Cysteine Staples Generates Potent and Selective Melanocortin Receptor-1 Agonists.,  65  (19.0): [PMID:36167503] [10.1021/acs.jmedchem.2c00793]

Source

Source(1):

• Scientific Literature