ID: ALA4792635

Max Phase: Preclinical

Molecular Formula: C187H308N50O34

Molecular Weight: 3800.84

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)O

Standard InChI:  InChI=1S/C187H308N50O34/c1-15-112(7)149(177(263)210-109-146(240)208-110-148(242)229-155(118(13)238)182(268)234-153(116(11)19-5)183(269)237-102-62-88-145(237)176(262)235-154(184(270)271)117(12)20-6)230-175(261)144(108-125-73-37-26-38-74-125)228-180(266)152(115(10)18-4)233-168(254)135(84-48-58-98-197)223-181(267)156(119(14)239)236-169(255)134(83-47-57-97-196)217-160(246)129(78-42-52-92-191)219-173(259)143(107-124-71-35-25-36-72-124)227-179(265)151(114(9)17-3)232-167(253)133(82-46-56-96-195)215-162(248)137(86-60-100-206-186(201)202)220-170(256)139(103-120-63-27-21-28-64-120)211-147(241)111-209-158(244)127(76-40-50-90-189)213-161(247)131(80-44-54-94-193)222-178(264)150(113(8)16-2)231-166(252)132(81-45-55-95-194)216-163(249)138(87-61-101-207-187(203)204)221-172(258)141(105-122-67-31-23-32-68-122)226-174(260)142(106-123-69-33-24-34-70-123)225-164(250)130(79-43-53-93-192)214-159(245)128(77-41-51-91-190)218-171(257)140(104-121-65-29-22-30-66-121)224-165(251)136(85-59-99-205-185(199)200)212-157(243)126(198)75-39-49-89-188/h21-38,63-74,112-119,126-145,149-156,238-239H,15-20,39-62,75-111,188-198H2,1-14H3,(H,208,240)(H,209,244)(H,210,263)(H,211,241)(H,212,243)(H,213,247)(H,214,245)(H,215,248)(H,216,249)(H,217,246)(H,218,257)(H,219,259)(H,220,256)(H,221,258)(H,222,264)(H,223,267)(H,224,251)(H,225,250)(H,226,260)(H,227,265)(H,228,266)(H,229,242)(H,230,261)(H,231,252)(H,232,253)(H,233,254)(H,234,268)(H,235,262)(H,236,255)(H,270,271)(H4,199,200,205)(H4,201,202,206)(H4,203,204,207)/t112-,113-,114-,115-,116-,117-,118+,119+,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,149-,150-,151-,152-,153-,154-,155-,156-/m0/s1

Standard InChI Key:  WYGDCFSICFXWMR-PSRQVIEBSA-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: 3800.84

Molecular Weight (Monoisotopic): 3798.3909

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. Cai S,Qiao X,Feng L,Shi N,Wang H,Yang H,Guo Z,Wang M,Chen Y,Wang Y,Yu H.  (2018)  Python Cathelicidin CATHPb1 Protects against Multidrug-Resistant Staphylococcal Infections by Antimicrobial-Immunomodulatory Duality.,  61  (5.0): [PMID:29466000] [10.1021/acs.jmedchem.8b00036]

Source

Source(1):

• Scientific Literature