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CAS 119911-68-1 ALPHA-CGRP (8-37) (HUMAN) molecular structure lightbox
CAS RN: 119911-68-1

ALPHA-CGRP (8-37) (HUMAN)

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  • Product code: starshine_CAS119911-68-1
  • Purity/Analytical Methods: >99.0%
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119911-68-1 / (2S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]butanediamide

Val(8)-phe(37)-cgrp | CGRP8-37 | CGRP (8-37)

Standard CAS: 119911-68-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119911-68-1
Multi CAS
Yes
Molecular Formula
C139H230N44O38
Molecular Weight
3125.600000
Exact Mass
3124.745124
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N)O
InChI
InChI=1S/C139H230N44O38/c1-66(2)48-86(161-102(193)60-155-113(197)74(17)159-120(204)87(49-67(3)4)168-118(202)83(40-31-45-152-138(147)148)163-123(207)90(53-80-57-151-65-158-80)173-136(220)111(77(20)188)182-131(215)105(145)69(7)8)121(205)169-88(50-68(5)6)122(206)176-96(64-186)129(213)165-84(41-32-46-153-139(149)150)119(203)175-94(62-184)115(199)156-58-101(192)154-59-104(195)177-107(71(11)12)134(218)179-108(72(13)14)133(217)166-82(39-28-30-44-141)117(201)171-91(54-98(142)189)125(209)172-92(55-99(143)190)124(208)170-89(52-79-36-25-22-26-37-79)126(210)180-109(73(15)16)137(221)183-47-33-42-97(183)130(214)181-110(76(19)187)135(219)174-93(56-100(144)191)127(211)178-106(70(9)10)132(216)157-61-103(194)162-95(63-185)128(212)164-81(38-27-29-43-140)116(200)160-75(18)114(198)167-85(112(146)196)51-78-34-23-21-24-35-78/h21-26,34-37,57,65-77,81-97,105-111,184-188H,27-33,38-56,58-64,140-141,145H2,1-20H3,(H2,142,189)(H2,143,190)(H2,144,191)(H2,146,196)(H,151,158)(H,154,192)(H,155,197)(H,156,199)(H,157,216)(H,159,204)(H,160,200)(H,161,193)(H,162,194)(H,163,207)(H,164,212)(H,165,213)(H,166,217)(H,167,198)(H,168,202)(H,169,205)(H,170,208)(H,171,201)(H,172,209)(H,173,220)(H,174,219)(H,175,203)(H,176,206)(H,177,195)(H,178,211)(H,179,218)(H,180,210)(H,181,214)(H,182,215)(H4,147,148,152)(H4,149,150,153)/t74-,75-,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,105-,106-,107-,108-,109-,110-,111-/m0/s1
InChIKey
NDACAFBDTQIYCQ-YVQXRMNASA-N
Synonyms
Val(8)-phe(37)-cgrp CGRP8-37 CGRP (8-37) CGRP-(8-37) RefChem:917867

Computed Properties

Structural Parameters

Heavy atom count
221
Aromatic heavy atom count
17
Fraction Csp3
0.64
Rotatable bonds
102
H-bond acceptors
44
H-bond donors
47
Molar refractivity
796.93
TPSA
1339.16

LogP / Solubility

WLOGP
-17.05
MLOGP
-14.65
XLogP3
-9.3
Consensus LogP
-13.67
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-12.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-33.89

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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